REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2qtt_1_A DATA FIRST_RESID 20 DATA SEQUENCE SEILRPISSV VFVIAMQAEA LPLVNKFGLS ETTDSPLGKG LPWVLYHGVH DATA SEQUENCE KDLRINVVCP GRDAALGIDS VGTVPASLIT FASIQALKPD IIINAGTCGG DATA SEQUENCE FKVKGANIGD VFLVSDVVFH DRRIPIPMFD LYGVGLRQAF STPNLLKELN DATA SEQUENCE LKIGRLSTGD SLDMSTQDET LIIANDATLK DMEGAAVAYV ADLLKIPVVF DATA SEQUENCE LKAVTDLVDG DKPTAEEFLQ NLTVVTAALE GTATKVINFI NGRNLSDL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.598 174.600 -0.003 0.000 1.055 20 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 20 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 21 E N 1.570 121.768 120.200 -0.003 0.000 2.109 21 E HA 0.628 4.753 4.350 -0.375 0.000 0.278 21 E C -1.257 175.341 176.600 -0.003 0.000 0.954 21 E CA -0.499 55.899 56.400 -0.004 0.000 0.779 21 E CB 0.632 30.329 29.700 -0.005 0.000 1.093 21 E HN 0.486 nan 8.360 nan 0.000 0.401 22 I N 5.488 126.056 120.570 -0.004 0.000 2.359 22 I HA 0.214 4.159 4.170 -0.375 0.000 0.294 22 I C -0.066 176.049 176.117 -0.004 0.000 0.987 22 I CA -0.793 60.505 61.300 -0.003 0.000 1.225 22 I CB 1.214 39.212 38.000 -0.003 0.000 1.366 22 I HN 0.461 nan 8.210 nan 0.000 0.466 23 L N 7.279 128.501 121.223 -0.001 0.000 2.371 23 L HA 0.495 4.610 4.340 -0.375 0.000 0.272 23 L C 0.338 177.206 176.870 -0.004 0.000 1.124 23 L CA -0.032 54.807 54.840 -0.001 0.000 0.816 23 L CB 0.547 42.610 42.059 0.007 0.000 1.129 23 L HN 0.699 nan 8.230 nan 0.000 0.448 24 R N 1.932 122.427 120.500 -0.008 0.000 2.781 24 R HA 0.640 4.755 4.340 -0.375 0.000 0.268 24 R C -2.989 173.301 176.300 -0.016 0.000 1.047 24 R CA -1.979 54.114 56.100 -0.011 0.000 0.925 24 R CB 0.425 30.717 30.300 -0.013 0.000 1.246 24 R HN 0.142 nan 8.270 nan 0.000 0.456 25 P HA 0.062 nan 4.420 nan 0.000 0.268 25 P C -0.279 177.004 177.300 -0.028 0.000 1.208 25 P CA -0.030 63.056 63.100 -0.025 0.000 0.777 25 P CB 0.327 32.010 31.700 -0.028 0.000 0.875 26 I N 1.244 121.794 120.570 -0.034 0.000 2.845 26 I HA -0.148 3.797 4.170 -0.375 0.000 0.296 26 I C 1.567 177.664 176.117 -0.034 0.000 1.216 26 I CA 1.042 62.316 61.300 -0.043 0.000 1.438 26 I CB 0.323 38.293 38.000 -0.050 0.000 1.342 26 I HN 0.450 nan 8.210 nan 0.000 0.577 27 S N 2.411 118.091 115.700 -0.035 0.000 2.527 27 S HA 0.146 4.391 4.470 -0.375 0.000 0.227 27 S C 0.530 175.121 174.600 -0.016 0.000 1.059 27 S CA 0.199 58.387 58.200 -0.021 0.000 0.919 27 S CB 0.262 63.452 63.200 -0.016 0.000 0.805 27 S HN 0.721 nan 8.310 nan 0.000 0.500 28 S N 0.002 115.684 115.700 -0.029 0.000 2.588 28 S HA 0.775 5.020 4.470 -0.375 0.000 0.275 28 S C -1.229 173.337 174.600 -0.057 0.000 1.130 28 S CA -0.568 57.618 58.200 -0.024 0.000 0.855 28 S CB 1.839 65.040 63.200 0.002 0.000 1.116 28 S HN 0.744 nan 8.310 nan 0.000 0.472 29 V N 1.881 121.764 119.914 -0.052 0.000 2.789 29 V HA 0.855 4.750 4.120 -0.375 0.000 0.311 29 V C -0.885 175.169 176.094 -0.067 0.000 1.073 29 V CA -0.392 61.843 62.300 -0.109 0.000 0.921 29 V CB 1.798 33.527 31.823 -0.156 0.000 1.009 29 V HN 1.498 nan 8.190 nan 0.000 0.426 30 V N 3.772 123.612 119.914 -0.125 0.000 2.459 30 V HA 0.678 4.573 4.120 -0.375 0.000 0.295 30 V C -0.787 175.224 176.094 -0.138 0.000 1.029 30 V CA -0.622 61.651 62.300 -0.046 0.000 0.874 30 V CB 1.320 33.124 31.823 -0.032 0.000 0.985 30 V HN 0.669 nan 8.190 nan 0.000 0.438 31 F N 3.286 123.200 119.950 -0.059 0.000 2.404 31 F HA 0.621 4.917 4.527 -0.385 0.000 0.345 31 F C 0.389 176.167 175.800 -0.036 0.000 1.110 31 F CA -0.409 57.557 58.000 -0.056 0.000 1.130 31 F CB 1.942 40.913 39.000 -0.047 0.000 1.129 31 F HN 0.381 nan 8.300 nan 0.000 0.500 32 V N 6.159 126.128 119.914 0.092 0.000 2.328 32 V HA 0.370 4.265 4.120 -0.375 0.000 0.278 32 V C -0.035 176.117 176.094 0.098 0.000 1.021 32 V CA -0.538 61.796 62.300 0.057 0.000 0.838 32 V CB 0.897 32.714 31.823 -0.010 0.000 0.999 32 V HN 0.507 nan 8.190 nan 0.000 0.447 33 I N 3.824 124.455 120.570 0.102 0.000 2.410 33 I HA 0.431 4.376 4.170 -0.375 0.000 0.286 33 I C 1.217 177.377 176.117 0.071 0.000 1.009 33 I CA -0.511 60.847 61.300 0.097 0.000 1.111 33 I CB 1.954 40.012 38.000 0.098 0.000 1.262 33 I HN 0.623 nan 8.210 nan 0.000 0.443 34 A N 6.959 129.816 122.820 0.061 0.000 1.902 34 A HA 0.050 4.145 4.320 -0.375 0.000 0.217 34 A C 1.047 178.667 177.584 0.060 0.000 1.181 34 A CA 1.262 53.330 52.037 0.052 0.000 0.623 34 A CB -0.039 18.992 19.000 0.051 0.000 0.818 34 A HN 0.674 nan 8.150 nan 0.000 0.443 35 M N -0.885 118.752 119.600 0.061 0.000 2.227 35 M HA 0.225 4.480 4.480 -0.375 0.000 0.335 35 M C 0.686 177.026 176.300 0.066 0.000 1.053 35 M CA -0.261 55.076 55.300 0.062 0.000 0.973 35 M CB 1.984 34.616 32.600 0.053 0.000 1.623 35 M HN 0.367 nan 8.290 nan 0.000 0.434 36 Q N 1.938 121.787 119.800 0.082 0.000 2.170 36 Q HA -0.147 3.968 4.340 -0.375 0.000 0.203 36 Q C 1.799 177.835 176.000 0.059 0.000 0.976 36 Q CA 1.977 57.841 55.803 0.101 0.000 0.858 36 Q CB 0.152 28.967 28.738 0.129 0.000 0.907 36 Q HN 0.954 nan 8.270 nan 0.000 0.433 37 A N 0.573 123.419 122.820 0.044 0.000 1.972 37 A HA -0.197 3.898 4.320 -0.375 0.000 0.219 37 A C 1.554 179.138 177.584 -0.001 0.000 1.169 37 A CA 1.433 53.482 52.037 0.020 0.000 0.635 37 A CB -0.253 18.761 19.000 0.024 0.000 0.810 37 A HN 0.416 nan 8.150 nan 0.000 0.446 38 E N -0.608 119.595 120.200 0.005 0.000 2.435 38 E HA 0.151 4.276 4.350 -0.375 0.000 0.195 38 E C 1.954 178.534 176.600 -0.034 0.000 1.029 38 E CA 0.457 56.852 56.400 -0.009 0.000 0.865 38 E CB -0.046 29.659 29.700 0.009 0.000 0.833 38 E HN 0.630 nan 8.360 nan 0.000 0.510 39 A N 0.867 123.665 122.820 -0.037 0.000 1.943 39 A HA -0.002 4.093 4.320 -0.375 0.000 0.213 39 A C 2.076 179.542 177.584 -0.196 0.000 1.181 39 A CA 0.293 52.269 52.037 -0.101 0.000 0.653 39 A CB -0.289 18.690 19.000 -0.034 0.000 0.833 39 A HN 0.105 nan 8.150 nan 0.000 0.451 40 L N -0.249 120.879 121.223 -0.159 0.000 2.043 40 L HA -0.156 3.959 4.340 -0.375 0.000 0.212 40 L C -0.505 176.270 176.870 -0.159 0.000 1.075 40 L CA 1.736 56.463 54.840 -0.189 0.000 0.752 40 L CB -1.765 40.239 42.059 -0.093 0.000 0.891 40 L HN 0.244 nan 8.230 nan 0.000 0.432 41 P HA -0.178 nan 4.420 nan 0.000 0.217 41 P C 1.785 179.025 177.300 -0.100 0.000 1.150 41 P CA 1.063 64.106 63.100 -0.094 0.000 0.832 41 P CB 0.071 31.728 31.700 -0.072 0.000 0.787 42 L N -0.665 120.486 121.223 -0.119 0.000 2.056 42 L HA -0.103 4.012 4.340 -0.375 0.000 0.207 42 L C 2.212 179.052 176.870 -0.050 0.000 1.078 42 L CA 1.665 56.454 54.840 -0.085 0.000 0.749 42 L CB -1.150 40.765 42.059 -0.241 0.000 0.901 42 L HN -0.203 nan 8.230 nan 0.000 0.433 43 V N 0.080 119.874 119.914 -0.200 0.000 2.287 43 V HA -0.351 3.544 4.120 -0.375 0.000 0.248 43 V C 2.199 178.228 176.094 -0.108 0.000 1.053 43 V CA 2.358 64.517 62.300 -0.236 0.000 1.027 43 V CB -0.890 30.592 31.823 -0.568 0.000 0.646 43 V HN 0.569 nan 8.190 nan 0.000 0.447 44 N N -0.110 118.521 118.700 -0.114 0.000 2.142 44 N HA -0.215 4.300 4.740 -0.375 0.000 0.186 44 N C 1.895 177.350 175.510 -0.091 0.000 1.023 44 N CA 1.147 54.148 53.050 -0.082 0.000 0.852 44 N CB -0.170 38.268 38.487 -0.081 0.000 0.998 44 N HN 0.286 nan 8.380 nan 0.000 0.424 45 K N 1.018 121.343 120.400 -0.124 0.000 2.103 45 K HA -0.077 4.018 4.320 -0.375 0.000 0.207 45 K C 0.697 177.045 176.600 -0.421 0.000 1.048 45 K CA 1.488 57.608 56.287 -0.279 0.000 0.930 45 K CB -0.194 32.105 32.500 -0.334 0.000 0.716 45 K HN 0.156 nan 8.250 nan 0.000 0.444 46 F N -0.385 119.499 119.950 -0.108 0.000 2.664 46 F HA 0.319 4.620 4.527 -0.377 0.000 0.303 46 F C 1.079 176.852 175.800 -0.044 0.000 1.092 46 F CA 0.130 58.085 58.000 -0.075 0.000 1.305 46 F CB 0.468 39.405 39.000 -0.106 0.000 1.054 46 F HN 0.182 nan 8.300 nan 0.000 0.565 47 G N 1.973 110.810 108.800 0.061 0.000 2.356 47 G HA2 -0.304 3.431 3.960 -0.375 0.000 0.296 47 G HA3 -0.304 3.431 3.960 -0.375 0.000 0.296 47 G C 0.146 175.089 174.900 0.070 0.000 1.022 47 G CA -0.166 44.961 45.100 0.045 0.000 0.961 47 G HN 0.313 nan 8.290 nan 0.000 0.510 48 L N 0.199 121.463 121.223 0.069 0.000 2.417 48 L HA 0.377 4.492 4.340 -0.375 0.000 0.268 48 L C 0.827 177.787 176.870 0.149 0.000 1.158 48 L CA -0.210 54.682 54.840 0.088 0.000 0.819 48 L CB 1.127 43.226 42.059 0.066 0.000 1.112 48 L HN 0.209 nan 8.230 nan 0.000 0.458 49 S N 1.250 117.060 115.700 0.182 0.000 2.480 49 S HA 0.155 4.400 4.470 -0.375 0.000 0.286 49 S C -0.191 174.557 174.600 0.248 0.000 1.180 49 S CA -0.674 57.645 58.200 0.198 0.000 1.075 49 S CB 1.346 64.634 63.200 0.147 0.000 0.996 49 S HN 0.532 nan 8.310 nan 0.000 0.487 50 E N 2.777 123.115 120.200 0.229 0.000 2.265 50 E HA 0.099 4.224 4.350 -0.375 0.000 0.272 50 E C 0.254 176.850 176.600 -0.008 0.000 1.067 50 E CA -0.420 55.994 56.400 0.022 0.000 0.900 50 E CB 0.387 30.085 29.700 -0.003 0.000 1.017 50 E HN 0.657 nan 8.360 nan 0.000 0.431 51 T N 1.523 116.050 114.554 -0.045 0.000 2.918 51 T HA 0.085 4.210 4.350 -0.375 0.000 0.302 51 T C 0.980 175.663 174.700 -0.028 0.000 1.045 51 T CA 0.037 62.128 62.100 -0.015 0.000 1.114 51 T CB 1.406 70.267 68.868 -0.012 0.000 0.965 51 T HN 0.535 nan 8.240 nan 0.000 0.540 52 T N -2.612 111.934 114.554 -0.013 0.000 3.004 52 T HA 0.152 4.277 4.350 -0.375 0.000 0.266 52 T C 0.558 175.249 174.700 -0.014 0.000 0.986 52 T CA -0.055 62.037 62.100 -0.013 0.000 0.902 52 T CB 0.024 68.890 68.868 -0.004 0.000 1.118 52 T HN 0.730 nan 8.240 nan 0.000 0.522 53 D N 1.447 121.837 120.400 -0.016 0.000 2.561 53 D HA 0.188 4.603 4.640 -0.375 0.000 0.232 53 D C 0.014 176.304 176.300 -0.017 0.000 1.198 53 D CA -0.472 53.517 54.000 -0.017 0.000 0.826 53 D CB -0.558 40.230 40.800 -0.020 0.000 0.992 53 D HN 0.165 nan 8.370 nan 0.000 0.490 54 S N 1.327 117.017 115.700 -0.016 0.000 3.477 54 S HA -0.128 4.117 4.470 -0.375 0.000 0.371 54 S C -1.227 173.374 174.600 0.001 0.000 0.965 54 S CA 0.472 58.665 58.200 -0.012 0.000 1.239 54 S CB -0.870 62.316 63.200 -0.024 0.000 0.918 54 S HN 0.482 nan 8.310 nan 0.000 0.498 55 P HA -0.032 nan 4.420 nan 0.000 0.222 55 P C 0.946 178.272 177.300 0.043 0.000 1.147 55 P CA 0.884 63.991 63.100 0.012 0.000 0.790 55 P CB 0.046 31.745 31.700 -0.001 0.000 0.780 56 L N -1.972 119.304 121.223 0.088 0.000 2.640 56 L HA 0.438 4.553 4.340 -0.375 0.000 0.230 56 L C 0.787 177.733 176.870 0.125 0.000 1.123 56 L CA 0.119 55.060 54.840 0.168 0.000 0.900 56 L CB -0.148 42.121 42.059 0.351 0.000 1.146 56 L HN 0.048 nan 8.230 nan 0.000 0.484 57 G N 0.633 109.452 108.800 0.032 0.000 2.435 57 G HA2 -0.066 3.669 3.960 -0.375 0.000 0.603 57 G HA3 -0.066 3.669 3.960 -0.375 0.000 0.603 57 G C -1.042 173.811 174.900 -0.079 0.000 1.496 57 G CA -1.023 44.059 45.100 -0.031 0.000 0.896 57 G HN -0.024 nan 8.290 nan 0.000 0.657 58 K N 0.254 120.613 120.400 -0.069 0.000 2.326 58 K HA 0.499 4.594 4.320 -0.375 0.000 0.275 58 K C 1.330 177.862 176.600 -0.113 0.000 1.018 58 K CA 0.910 57.151 56.287 -0.075 0.000 0.962 58 K CB 1.057 33.526 32.500 -0.051 0.000 0.953 58 K HN 2.142 nan 8.250 nan 0.000 0.475 59 G N 1.796 110.530 108.800 -0.109 0.000 2.160 59 G HA2 -0.249 3.486 3.960 -0.375 0.000 0.244 59 G HA3 -0.249 3.486 3.960 -0.375 0.000 0.244 59 G C -0.334 174.455 174.900 -0.185 0.000 1.022 59 G CA -0.217 44.811 45.100 -0.120 0.000 0.741 59 G HN 0.381 nan 8.290 nan 0.000 0.508 60 L N -0.247 120.829 121.223 -0.245 0.000 2.333 60 L HA 0.597 4.712 4.340 -0.375 0.000 0.269 60 L C -0.630 176.083 176.870 -0.262 0.000 1.010 60 L CA -2.107 52.487 54.840 -0.410 0.000 0.818 60 L CB 1.947 43.518 42.059 -0.814 0.000 1.306 60 L HN -0.032 nan 8.230 nan 0.000 0.430 61 P HA -0.002 nan 4.420 nan 0.000 0.249 61 P C -0.424 176.963 177.300 0.145 0.000 1.229 61 P CA -0.008 63.081 63.100 -0.018 0.000 0.788 61 P CB 0.183 31.904 31.700 0.035 0.000 1.072 62 W N 1.089 122.392 121.300 0.005 0.000 2.231 62 W HA 0.150 4.562 4.660 -0.414 0.000 0.341 62 W C 0.268 176.767 176.519 -0.033 0.000 1.298 62 W CA -0.588 56.758 57.345 0.002 0.000 1.266 62 W CB -0.184 29.285 29.460 0.014 0.000 1.172 62 W HN -0.318 nan 8.180 nan 0.000 0.568 63 V N 5.219 125.235 119.914 0.170 0.000 2.495 63 V HA 0.381 4.276 4.120 -0.375 0.000 0.298 63 V C -0.583 175.452 176.094 -0.099 0.000 1.031 63 V CA -1.041 61.236 62.300 -0.040 0.000 0.871 63 V CB 1.422 33.176 31.823 -0.115 0.000 0.988 63 V HN 0.294 nan 8.190 nan 0.000 0.432 64 L N 6.088 127.203 121.223 -0.181 0.000 2.356 64 L HA 0.659 4.774 4.340 -0.375 0.000 0.277 64 L C -1.331 175.401 176.870 -0.230 0.000 0.996 64 L CA -0.169 54.606 54.840 -0.109 0.000 0.822 64 L CB 1.392 43.456 42.059 0.009 0.000 1.256 64 L HN 0.544 nan 8.230 nan 0.000 0.413 65 Y N 3.738 124.091 120.300 0.088 0.000 2.360 65 Y HA 0.585 5.189 4.550 0.091 0.000 0.337 65 Y C -0.372 175.603 175.900 0.125 0.000 1.039 65 Y CA -0.365 57.788 58.100 0.088 0.000 1.109 65 Y CB 1.480 39.968 38.460 0.047 0.000 1.201 65 Y HN 0.707 nan 8.280 nan 0.000 0.458 66 H N 0.686 119.860 119.070 0.174 0.000 2.679 66 H HA 0.799 5.109 4.556 -0.411 0.000 0.360 66 H C -0.477 174.911 175.328 0.100 0.000 1.105 66 H CA -0.441 55.672 56.048 0.108 0.000 1.196 66 H CB 1.677 31.480 29.762 0.068 0.000 1.636 66 H HN 0.866 nan 8.280 nan 0.000 0.531 67 G N 1.640 110.075 108.800 -0.608 0.000 2.619 67 G HA2 0.450 4.185 3.960 -0.375 0.000 0.305 67 G HA3 0.450 4.185 3.960 -0.375 0.000 0.305 67 G C -1.812 172.852 174.900 -0.393 0.000 1.330 67 G CA -0.114 44.769 45.100 -0.362 0.000 0.789 67 G HN 0.887 nan 8.290 nan 0.000 0.487 68 V N -0.657 119.184 119.914 -0.121 0.000 2.686 68 V HA 0.786 4.681 4.120 -0.375 0.000 0.306 68 V C -1.682 174.464 176.094 0.087 0.000 1.065 68 V CA -0.801 61.476 62.300 -0.039 0.000 0.894 68 V CB 1.791 33.604 31.823 -0.017 0.000 1.004 68 V HN 1.132 nan 8.190 nan 0.000 0.424 69 H N 5.947 125.017 119.070 0.001 0.000 2.792 69 H HA 0.603 4.933 4.556 -0.377 0.000 0.298 69 H C 0.383 175.739 175.328 0.048 0.000 1.042 69 H CA 0.286 56.382 56.048 0.079 0.000 1.300 69 H CB 0.658 30.501 29.762 0.135 0.000 1.431 69 H HN 0.949 nan 8.280 nan 0.000 0.496 70 K N 1.868 122.094 120.400 -0.289 0.000 1.791 70 K HA -0.236 3.859 4.320 -0.375 0.000 0.140 70 K C -0.112 176.435 176.600 -0.089 0.000 1.312 70 K CA 1.789 57.939 56.287 -0.229 0.000 0.382 70 K CB -0.982 31.335 32.500 -0.304 0.000 0.635 70 K HN 0.616 nan 8.250 nan 0.000 0.838 71 D N 1.040 121.404 120.400 -0.059 0.000 2.325 71 D HA 0.154 4.569 4.640 -0.375 0.000 0.234 71 D C -0.393 175.903 176.300 -0.006 0.000 1.122 71 D CA 0.395 54.379 54.000 -0.026 0.000 0.850 71 D CB -0.198 40.586 40.800 -0.027 0.000 0.921 71 D HN 0.076 nan 8.370 nan 0.000 0.513 72 L N 0.635 121.864 121.223 0.010 0.000 2.356 72 L HA 0.334 4.449 4.340 -0.375 0.000 0.277 72 L C -0.327 176.546 176.870 0.005 0.000 0.996 72 L CA -0.642 54.208 54.840 0.017 0.000 0.822 72 L CB 1.581 43.665 42.059 0.042 0.000 1.256 72 L HN -0.302 nan 8.230 nan 0.000 0.413 73 R N 5.548 126.048 120.500 0.000 0.000 2.340 73 R HA 0.553 4.668 4.340 -0.375 0.000 0.300 73 R C -0.968 175.310 176.300 -0.037 0.000 1.069 73 R CA -0.164 55.928 56.100 -0.014 0.000 0.984 73 R CB 0.695 31.039 30.300 0.074 0.000 1.003 73 R HN 0.555 nan 8.270 nan 0.000 0.459 74 I N 2.966 123.462 120.570 -0.124 0.000 2.410 74 I HA 0.251 4.196 4.170 -0.375 0.000 0.286 74 I C -0.493 175.610 176.117 -0.023 0.000 1.009 74 I CA -0.714 60.541 61.300 -0.074 0.000 1.111 74 I CB 1.565 39.465 38.000 -0.168 0.000 1.262 74 I HN 0.443 nan 8.210 nan 0.000 0.443 75 N N 5.940 124.700 118.700 0.100 0.000 2.392 75 N HA 0.477 4.992 4.740 -0.375 0.000 0.283 75 N C -1.020 174.604 175.510 0.191 0.000 1.003 75 N CA -0.408 52.739 53.050 0.162 0.000 0.892 75 N CB 3.076 41.660 38.487 0.162 0.000 1.193 75 N HN 0.177 nan 8.380 nan 0.000 0.487 76 V N 2.146 122.187 119.914 0.211 0.000 2.409 76 V HA 0.351 4.246 4.120 -0.375 0.000 0.291 76 V C -0.116 176.127 176.094 0.248 0.000 1.020 76 V CA -0.791 61.651 62.300 0.236 0.000 0.848 76 V CB 2.017 33.934 31.823 0.156 0.000 0.990 76 V HN 0.324 nan 8.190 nan 0.000 0.430 77 V N 5.674 125.690 119.914 0.170 0.000 2.495 77 V HA 0.643 4.538 4.120 -0.375 0.000 0.298 77 V C -0.522 175.621 176.094 0.082 0.000 1.031 77 V CA -0.096 62.262 62.300 0.096 0.000 0.871 77 V CB 1.558 33.394 31.823 0.021 0.000 0.988 77 V HN 1.055 nan 8.190 nan 0.000 0.432 78 C N 7.698 127.044 119.300 0.077 0.000 2.563 78 C HA 0.514 4.749 4.460 -0.375 0.000 0.314 78 C C -1.305 173.705 174.990 0.032 0.000 1.199 78 C CA -0.912 58.149 59.018 0.072 0.000 1.564 78 C CB 2.315 30.144 27.740 0.148 0.000 2.173 78 C HN 0.770 nan 8.230 nan 0.000 0.485 79 P HA 0.081 nan 4.420 nan 0.000 0.226 79 P C 0.846 178.287 177.300 0.234 0.000 1.153 79 P CA 1.898 65.009 63.100 0.019 0.000 0.777 79 P CB 0.203 31.906 31.700 0.005 0.000 0.794 80 G N 0.719 109.617 108.800 0.163 0.000 2.645 80 G HA2 -0.221 3.514 3.960 -0.375 0.000 0.239 80 G HA3 -0.221 3.514 3.960 -0.375 0.000 0.239 80 G C -0.600 174.383 174.900 0.138 0.000 1.331 80 G CA -0.666 44.529 45.100 0.157 0.000 0.890 80 G HN 0.214 nan 8.290 nan 0.000 0.572 81 R N 0.734 121.302 120.500 0.112 0.000 2.390 81 R HA 0.335 4.450 4.340 -0.375 0.000 0.291 81 R C 0.050 176.401 176.300 0.086 0.000 1.070 81 R CA -0.368 55.784 56.100 0.087 0.000 1.014 81 R CB 0.789 31.129 30.300 0.067 0.000 1.007 81 R HN 0.714 nan 8.270 nan 0.000 0.466 82 D N 1.155 121.601 120.400 0.077 0.000 2.425 82 D HA 0.112 4.527 4.640 -0.375 0.000 0.247 82 D C 1.060 177.388 176.300 0.047 0.000 1.147 82 D CA 0.181 54.222 54.000 0.068 0.000 0.879 82 D CB 1.137 41.974 40.800 0.062 0.000 1.179 82 D HN 0.519 nan 8.370 nan 0.000 0.456 83 A N 4.111 126.953 122.820 0.037 0.000 1.877 83 A HA -0.070 4.025 4.320 -0.375 0.000 0.216 83 A C 2.147 179.743 177.584 0.021 0.000 1.186 83 A CA 1.938 53.988 52.037 0.021 0.000 0.620 83 A CB -1.095 17.910 19.000 0.009 0.000 0.822 83 A HN 0.704 nan 8.150 nan 0.000 0.443 84 A N -0.681 122.153 122.820 0.023 0.000 1.858 84 A HA 0.004 4.099 4.320 -0.375 0.000 0.216 84 A C 2.084 179.681 177.584 0.022 0.000 1.190 84 A CA 1.750 53.799 52.037 0.020 0.000 0.617 84 A CB -0.484 18.529 19.000 0.021 0.000 0.827 84 A HN 0.485 nan 8.150 nan 0.000 0.443 85 L N -2.878 118.362 121.223 0.028 0.000 2.575 85 L HA 0.341 4.456 4.340 -0.375 0.000 0.228 85 L C 1.752 178.640 176.870 0.031 0.000 1.075 85 L CA 0.553 55.410 54.840 0.028 0.000 0.867 85 L CB 0.126 42.203 42.059 0.030 0.000 1.097 85 L HN 0.580 nan 8.230 nan 0.000 0.485 86 G N 1.495 110.317 108.800 0.036 0.000 2.176 86 G HA2 -0.276 3.459 3.960 -0.375 0.000 0.253 86 G HA3 -0.276 3.459 3.960 -0.375 0.000 0.253 86 G C 0.441 175.369 174.900 0.046 0.000 0.979 86 G CA 0.365 45.489 45.100 0.039 0.000 0.641 86 G HN 0.400 nan 8.290 nan 0.000 0.530 87 I N -1.564 119.035 120.570 0.048 0.000 2.886 87 I HA 0.511 4.456 4.170 -0.375 0.000 0.299 87 I C 0.147 176.302 176.117 0.064 0.000 1.044 87 I CA -1.060 60.272 61.300 0.053 0.000 1.310 87 I CB 0.477 38.507 38.000 0.049 0.000 1.441 87 I HN -0.084 nan 8.210 nan 0.000 0.578 88 D N 2.879 123.319 120.400 0.067 0.000 2.488 88 D HA -0.018 4.397 4.640 -0.375 0.000 0.238 88 D C -0.113 176.233 176.300 0.077 0.000 1.138 88 D CA 0.480 54.526 54.000 0.076 0.000 0.873 88 D CB 0.794 41.637 40.800 0.072 0.000 1.183 88 D HN 0.534 nan 8.370 nan 0.000 0.458 89 S N 1.600 117.354 115.700 0.091 0.000 3.900 89 S HA 0.140 4.385 4.470 -0.375 0.000 0.248 89 S C 0.708 175.354 174.600 0.077 0.000 1.310 89 S CA -0.739 57.518 58.200 0.094 0.000 0.915 89 S CB -0.332 62.948 63.200 0.134 0.000 1.588 89 S HN 0.325 nan 8.310 nan 0.000 0.472 90 V N 0.585 120.539 119.914 0.066 0.000 3.441 90 V HA 0.937 4.832 4.120 -0.375 0.000 0.300 90 V C 0.790 176.919 176.094 0.057 0.000 1.091 90 V CA 0.187 62.522 62.300 0.058 0.000 1.099 90 V CB -0.209 31.647 31.823 0.056 0.000 1.138 90 V HN 0.885 nan 8.190 nan 0.000 0.471 91 G N 1.396 110.228 108.800 0.054 0.000 2.661 91 G HA2 -0.029 3.706 3.960 -0.375 0.000 0.685 91 G HA3 -0.029 3.706 3.960 -0.375 0.000 0.685 91 G C 0.401 175.336 174.900 0.060 0.000 1.298 91 G CA 0.449 45.582 45.100 0.055 0.000 0.855 91 G HN 2.193 nan 8.290 nan 0.000 0.560 92 T N -2.600 111.996 114.554 0.071 0.000 2.821 92 T HA -0.002 4.123 4.350 -0.375 0.000 0.267 92 T C 2.379 177.127 174.700 0.080 0.000 1.046 92 T CA 2.598 64.755 62.100 0.094 0.000 1.139 92 T CB -0.239 68.719 68.868 0.150 0.000 0.871 92 T HN 1.110 nan 8.240 nan 0.000 0.454 93 V N 3.077 123.030 119.914 0.064 0.000 2.237 93 V HA -0.048 3.847 4.120 -0.375 0.000 0.245 93 V C -0.088 176.047 176.094 0.068 0.000 1.046 93 V CA 1.954 64.292 62.300 0.063 0.000 1.007 93 V CB -1.309 30.547 31.823 0.056 0.000 0.638 93 V HN 0.402 nan 8.190 nan 0.000 0.445 94 P HA -0.132 nan 4.420 nan 0.000 0.216 94 P C 1.645 178.905 177.300 -0.066 0.000 1.150 94 P CA 1.924 65.052 63.100 0.046 0.000 0.837 94 P CB -0.164 31.581 31.700 0.075 0.000 0.786 95 A N 0.256 123.062 122.820 -0.023 0.000 1.877 95 A HA -0.219 3.876 4.320 -0.375 0.000 0.216 95 A C 2.443 180.013 177.584 -0.024 0.000 1.186 95 A CA 2.528 54.545 52.037 -0.033 0.000 0.620 95 A CB -1.711 17.304 19.000 0.025 0.000 0.822 95 A HN 0.345 nan 8.150 nan 0.000 0.443 96 S N -0.019 115.703 115.700 0.036 0.000 2.382 96 S HA -0.106 4.139 4.470 -0.375 0.000 0.228 96 S C 1.932 176.567 174.600 0.058 0.000 1.027 96 S CA 1.463 59.713 58.200 0.084 0.000 0.991 96 S CB -0.748 62.532 63.200 0.133 0.000 0.823 96 S HN 0.445 nan 8.310 nan 0.000 0.469 97 L N 1.696 122.920 121.223 0.001 0.000 2.017 97 L HA -0.014 4.101 4.340 -0.375 0.000 0.208 97 L C 2.784 179.499 176.870 -0.258 0.000 1.073 97 L CA 1.805 56.645 54.840 0.001 0.000 0.745 97 L CB -0.790 41.351 42.059 0.137 0.000 0.894 97 L HN 0.481 nan 8.230 nan 0.000 0.432 98 I N -3.466 116.739 120.570 -0.608 0.000 2.394 98 I HA -0.164 3.781 4.170 -0.375 0.000 0.251 98 I C 2.284 178.232 176.117 -0.283 0.000 1.136 98 I CA 1.312 62.152 61.300 -0.767 0.000 1.425 98 I CB -0.803 36.703 38.000 -0.824 0.000 1.079 98 I HN 0.087 nan 8.210 nan 0.000 0.425 99 T N 1.424 115.895 114.554 -0.138 0.000 2.737 99 T HA -0.144 3.981 4.350 -0.375 0.000 0.265 99 T C 1.551 176.253 174.700 0.003 0.000 1.038 99 T CA 1.962 64.034 62.100 -0.048 0.000 1.144 99 T CB -0.514 68.357 68.868 0.004 0.000 0.866 99 T HN 0.465 nan 8.240 nan 0.000 0.434 100 F N 2.160 122.071 119.950 -0.065 0.000 2.075 100 F HA -0.008 4.293 4.527 -0.376 0.000 0.297 100 F C 2.473 178.272 175.800 -0.001 0.000 1.113 100 F CA 1.200 59.189 58.000 -0.018 0.000 1.218 100 F CB -0.643 38.369 39.000 0.020 0.000 0.984 100 F HN 0.133 nan 8.300 nan 0.000 0.472 101 A N -0.172 122.707 122.820 0.098 0.000 1.902 101 A HA -0.176 3.919 4.320 -0.375 0.000 0.217 101 A C 2.338 179.903 177.584 -0.032 0.000 1.181 101 A CA 2.124 54.207 52.037 0.077 0.000 0.623 101 A CB -1.397 17.802 19.000 0.333 0.000 0.818 101 A HN 0.534 nan 8.150 nan 0.000 0.443 102 S N 0.041 115.710 115.700 -0.051 0.000 2.383 102 S HA -0.087 4.158 4.470 -0.375 0.000 0.227 102 S C 1.856 176.400 174.600 -0.093 0.000 1.026 102 S CA 1.245 59.414 58.200 -0.051 0.000 0.981 102 S CB -0.758 62.416 63.200 -0.044 0.000 0.818 102 S HN 0.458 nan 8.310 nan 0.000 0.472 103 I N 2.050 122.534 120.570 -0.143 0.000 2.163 103 I HA -0.237 3.708 4.170 -0.375 0.000 0.243 103 I C 3.055 179.054 176.117 -0.196 0.000 1.085 103 I CA 1.684 62.881 61.300 -0.172 0.000 1.347 103 I CB -0.471 37.410 38.000 -0.198 0.000 1.044 103 I HN 0.381 nan 8.210 nan 0.000 0.408 104 Q N 0.327 119.957 119.800 -0.284 0.000 2.119 104 Q HA -0.152 3.963 4.340 -0.375 0.000 0.201 104 Q C 2.411 178.332 176.000 -0.131 0.000 0.972 104 Q CA 1.670 57.323 55.803 -0.250 0.000 0.847 104 Q CB -0.185 28.336 28.738 -0.362 0.000 0.903 104 Q HN 0.605 nan 8.270 nan 0.000 0.433 105 A N 0.523 123.287 122.820 -0.094 0.000 1.903 105 A HA -0.002 4.093 4.320 -0.375 0.000 0.213 105 A C 1.860 179.416 177.584 -0.045 0.000 1.185 105 A CA 0.728 52.737 52.037 -0.047 0.000 0.628 105 A CB -0.143 18.850 19.000 -0.011 0.000 0.830 105 A HN 0.248 nan 8.150 nan 0.000 0.446 106 L N -1.547 119.647 121.223 -0.048 0.000 2.590 106 L HA 0.125 4.240 4.340 -0.375 0.000 0.227 106 L C -0.070 176.775 176.870 -0.042 0.000 1.099 106 L CA -0.137 54.684 54.840 -0.033 0.000 0.872 106 L CB 0.031 42.084 42.059 -0.011 0.000 1.088 106 L HN 0.128 nan 8.230 nan 0.000 0.479 107 K N -0.407 119.954 120.400 -0.065 0.000 3.257 107 K HA -0.132 3.963 4.320 -0.375 0.000 0.270 107 K C -2.268 174.291 176.600 -0.069 0.000 0.984 107 K CA 0.222 56.467 56.287 -0.070 0.000 0.739 107 K CB -2.002 30.464 32.500 -0.057 0.000 1.351 107 K HN 0.291 nan 8.250 nan 0.000 0.463 108 P HA 0.100 nan 4.420 nan 0.000 0.271 108 P C 0.499 177.732 177.300 -0.112 0.000 1.218 108 P CA -0.090 62.956 63.100 -0.089 0.000 0.780 108 P CB 0.688 32.324 31.700 -0.107 0.000 0.901 109 D N 0.759 121.089 120.400 -0.116 0.000 2.224 109 D HA 0.050 4.465 4.640 -0.375 0.000 0.205 109 D C 0.827 177.002 176.300 -0.209 0.000 0.965 109 D CA 1.237 55.151 54.000 -0.144 0.000 0.852 109 D CB 0.521 41.247 40.800 -0.123 0.000 0.947 109 D HN 0.348 nan 8.370 nan 0.000 0.494 110 I N -0.050 120.393 120.570 -0.212 0.000 2.842 110 I HA 0.191 4.136 4.170 -0.375 0.000 0.297 110 I C -1.945 174.009 176.117 -0.271 0.000 1.380 110 I CA -0.694 60.443 61.300 -0.272 0.000 1.018 110 I CB 2.511 40.338 38.000 -0.288 0.000 1.311 110 I HN -0.351 nan 8.210 nan 0.000 0.439 111 I N 7.198 127.586 120.570 -0.303 0.000 2.474 111 I HA 0.474 4.419 4.170 -0.375 0.000 0.294 111 I C -0.725 175.136 176.117 -0.427 0.000 1.005 111 I CA -0.611 60.495 61.300 -0.324 0.000 1.113 111 I CB 1.894 39.737 38.000 -0.261 0.000 1.289 111 I HN 0.413 nan 8.210 nan 0.000 0.436 112 I N 5.185 125.436 120.570 -0.531 0.000 2.411 112 I HA 0.252 4.197 4.170 -0.375 0.000 0.284 112 I C 0.195 176.100 176.117 -0.353 0.000 1.012 112 I CA -0.453 60.504 61.300 -0.572 0.000 1.119 112 I CB 1.532 38.971 38.000 -0.936 0.000 1.261 112 I HN 0.550 nan 8.210 nan 0.000 0.448 113 N N 5.861 124.383 118.700 -0.296 0.000 2.401 113 N HA 0.457 4.972 4.740 -0.375 0.000 0.255 113 N C -0.758 174.806 175.510 0.091 0.000 1.110 113 N CA -0.115 52.904 53.050 -0.050 0.000 0.949 113 N CB 0.911 39.425 38.487 0.045 0.000 1.110 113 N HN 0.742 nan 8.380 nan 0.000 0.490 114 A N 2.815 125.730 122.820 0.159 0.000 2.342 114 A HA 0.837 4.932 4.320 -0.375 0.000 0.323 114 A C 0.046 177.714 177.584 0.141 0.000 1.125 114 A CA -0.414 51.738 52.037 0.190 0.000 0.785 114 A CB 1.643 20.821 19.000 0.298 0.000 1.221 114 A HN 0.759 nan 8.150 nan 0.000 0.463 115 G N -0.075 108.793 108.800 0.114 0.000 2.356 115 G HA2 0.600 4.335 3.960 -0.375 0.000 0.294 115 G HA3 0.600 4.335 3.960 -0.375 0.000 0.294 115 G C -0.452 174.482 174.900 0.057 0.000 1.423 115 G CA 0.177 45.323 45.100 0.077 0.000 0.806 115 G HN 1.392 nan 8.290 nan 0.000 0.527 116 T N -2.410 112.163 114.554 0.031 0.000 2.899 116 T HA 0.697 4.822 4.350 -0.375 0.000 0.284 116 T C 0.572 175.272 174.700 -0.000 0.000 1.004 116 T CA 0.228 62.333 62.100 0.009 0.000 1.043 116 T CB 0.875 69.733 68.868 -0.017 0.000 1.013 116 T HN 2.143 nan 8.240 nan 0.000 0.518 117 C N -0.207 119.079 119.300 -0.024 0.000 3.314 117 C HA 0.949 5.184 4.460 -0.375 0.000 0.344 117 C C 0.555 175.494 174.990 -0.085 0.000 1.461 117 C CA -0.604 58.389 59.018 -0.043 0.000 1.249 117 C CB 0.894 28.605 27.740 -0.047 0.000 1.632 117 C HN 1.281 nan 8.230 nan 0.000 0.452 118 G N -0.478 108.252 108.800 -0.116 0.000 2.477 118 G HA2 0.710 4.445 3.960 -0.375 0.000 0.304 118 G HA3 0.710 4.445 3.960 -0.375 0.000 0.304 118 G C -0.109 174.626 174.900 -0.276 0.000 1.175 118 G CA 0.063 45.044 45.100 -0.199 0.000 0.907 118 G HN 1.798 nan 8.290 nan 0.000 0.509 119 G N -1.331 107.248 108.800 -0.368 0.000 2.672 119 G HA2 0.580 4.315 3.960 -0.375 0.000 0.292 119 G HA3 0.580 4.315 3.960 -0.375 0.000 0.292 119 G C -1.600 172.979 174.900 -0.534 0.000 1.375 119 G CA -0.791 44.091 45.100 -0.363 0.000 0.890 119 G HN 0.388 nan 8.290 nan 0.000 0.476 120 F N 0.923 120.812 119.950 -0.102 0.000 2.361 120 F HA 0.295 4.597 4.527 -0.375 0.000 0.364 120 F C 1.721 177.506 175.800 -0.025 0.000 1.117 120 F CA -0.942 57.022 58.000 -0.059 0.000 1.071 120 F CB 2.350 41.311 39.000 -0.065 0.000 1.188 120 F HN 0.681 nan 8.300 nan 0.000 0.464 121 K N 0.533 120.993 120.400 0.101 0.000 2.152 121 K HA -0.106 3.989 4.320 -0.375 0.000 0.206 121 K C 1.216 177.878 176.600 0.104 0.000 1.048 121 K CA 1.648 57.986 56.287 0.086 0.000 0.933 121 K CB -0.454 32.076 32.500 0.050 0.000 0.721 121 K HN 0.456 nan 8.250 nan 0.000 0.447 122 V N 1.628 121.620 119.914 0.129 0.000 2.913 122 V HA -0.113 3.782 4.120 -0.375 0.000 0.260 122 V C 1.782 177.921 176.094 0.075 0.000 1.098 122 V CA 1.461 63.813 62.300 0.087 0.000 1.121 122 V CB -0.375 31.490 31.823 0.071 0.000 0.714 122 V HN 0.350 nan 8.190 nan 0.000 0.487 123 K N -0.334 120.133 120.400 0.110 0.000 2.374 123 K HA 0.284 4.379 4.320 -0.375 0.000 0.196 123 K C 1.415 178.089 176.600 0.124 0.000 1.023 123 K CA 0.764 57.105 56.287 0.091 0.000 1.103 123 K CB 0.866 33.416 32.500 0.084 0.000 0.848 123 K HN 0.510 nan 8.250 nan 0.000 0.528 124 G N 1.175 110.052 108.800 0.128 0.000 2.159 124 G HA2 -0.246 3.489 3.960 -0.375 0.000 0.227 124 G HA3 -0.246 3.489 3.960 -0.375 0.000 0.227 124 G C 0.223 175.249 174.900 0.209 0.000 0.986 124 G CA 0.059 45.243 45.100 0.140 0.000 0.651 124 G HN 0.441 nan 8.290 nan 0.000 0.523 125 A N -0.334 122.624 122.820 0.229 0.000 2.371 125 A HA 0.736 4.831 4.320 -0.375 0.000 0.257 125 A C 0.257 177.935 177.584 0.156 0.000 1.089 125 A CA 0.491 52.698 52.037 0.283 0.000 0.794 125 A CB 0.373 19.436 19.000 0.105 0.000 1.029 125 A HN 0.593 nan 8.150 nan 0.000 0.488 126 N N 0.050 118.847 118.700 0.162 0.000 2.321 126 N HA 0.454 4.969 4.740 -0.375 0.000 0.290 126 N C -0.896 174.654 175.510 0.066 0.000 1.212 126 N CA -0.890 52.208 53.050 0.079 0.000 0.767 126 N CB 1.245 39.764 38.487 0.054 0.000 1.494 126 N HN 0.491 nan 8.380 nan 0.000 0.479 127 I N 1.608 122.192 120.570 0.024 0.000 2.683 127 I HA 0.035 3.980 4.170 -0.375 0.000 0.286 127 I C 1.624 177.749 176.117 0.013 0.000 1.175 127 I CA 1.306 62.608 61.300 0.004 0.000 1.429 127 I CB -0.324 37.665 38.000 -0.019 0.000 1.371 127 I HN 1.004 nan 8.210 nan 0.000 0.569 128 G N 5.313 114.122 108.800 0.014 0.000 2.258 128 G HA2 -0.204 3.531 3.960 -0.375 0.000 0.233 128 G HA3 -0.204 3.531 3.960 -0.375 0.000 0.233 128 G C 0.148 175.067 174.900 0.033 0.000 1.006 128 G CA -0.320 44.787 45.100 0.012 0.000 0.620 128 G HN 0.545 nan 8.290 nan 0.000 0.511 129 D N 0.923 121.364 120.400 0.069 0.000 2.458 129 D HA 0.398 4.813 4.640 -0.375 0.000 0.243 129 D C 0.539 176.925 176.300 0.143 0.000 1.146 129 D CA 0.396 54.440 54.000 0.073 0.000 0.877 129 D CB 1.571 42.468 40.800 0.163 0.000 1.176 129 D HN 0.259 nan 8.370 nan 0.000 0.461 130 V N 4.199 124.147 119.914 0.056 0.000 2.328 130 V HA 0.258 4.153 4.120 -0.375 0.000 0.278 130 V C 0.025 176.161 176.094 0.070 0.000 1.021 130 V CA -0.751 61.615 62.300 0.110 0.000 0.838 130 V CB 0.172 32.030 31.823 0.059 0.000 0.999 130 V HN 0.268 nan 8.190 nan 0.000 0.447 131 F N 4.188 124.149 119.950 0.019 0.000 2.379 131 F HA 0.533 4.834 4.527 -0.377 0.000 0.332 131 F C 0.073 175.896 175.800 0.037 0.000 1.096 131 F CA -0.765 57.247 58.000 0.021 0.000 1.105 131 F CB 1.531 40.542 39.000 0.019 0.000 1.189 131 F HN 0.310 nan 8.300 nan 0.000 0.515 132 L N 4.216 125.542 121.223 0.172 0.000 2.255 132 L HA 0.444 4.559 4.340 -0.375 0.000 0.289 132 L C -0.696 176.289 176.870 0.191 0.000 1.046 132 L CA -0.315 54.615 54.840 0.150 0.000 0.816 132 L CB 0.520 42.617 42.059 0.063 0.000 1.197 132 L HN 0.320 nan 8.230 nan 0.000 0.427 133 V N 5.084 125.126 119.914 0.213 0.000 2.585 133 V HA 0.079 3.974 4.120 -0.375 0.000 0.296 133 V C 1.359 177.528 176.094 0.126 0.000 1.035 133 V CA 0.741 63.123 62.300 0.138 0.000 1.084 133 V CB 0.917 32.750 31.823 0.017 0.000 0.953 133 V HN 1.048 nan 8.190 nan 0.000 0.483 134 S N 3.143 118.885 115.700 0.070 0.000 2.348 134 S HA 0.012 4.257 4.470 -0.375 0.000 0.219 134 S C 0.377 174.998 174.600 0.036 0.000 1.033 134 S CA 0.675 58.907 58.200 0.053 0.000 0.974 134 S CB -0.067 63.154 63.200 0.035 0.000 0.868 134 S HN 0.934 nan 8.310 nan 0.000 0.459 135 D N -0.841 119.545 120.400 -0.023 0.000 2.643 135 D HA 0.655 5.070 4.640 -0.375 0.000 0.283 135 D C -1.323 174.873 176.300 -0.175 0.000 1.242 135 D CA -0.881 53.083 54.000 -0.060 0.000 0.863 135 D CB 1.424 42.209 40.800 -0.025 0.000 1.382 135 D HN 0.141 nan 8.370 nan 0.000 0.444 136 V N -0.813 118.980 119.914 -0.201 0.000 2.925 136 V HA 0.813 4.708 4.120 -0.375 0.000 0.311 136 V C -0.232 175.728 176.094 -0.224 0.000 1.104 136 V CA -0.817 61.303 62.300 -0.300 0.000 0.954 136 V CB 1.707 33.224 31.823 -0.510 0.000 1.022 136 V HN 0.928 nan 8.190 nan 0.000 0.427 137 V N -0.477 119.286 119.914 -0.252 0.000 3.181 137 V HA 0.743 4.638 4.120 -0.375 0.000 0.308 137 V C -1.279 174.619 176.094 -0.327 0.000 1.214 137 V CA -0.956 61.229 62.300 -0.192 0.000 1.053 137 V CB 2.166 33.955 31.823 -0.058 0.000 1.069 137 V HN 0.549 nan 8.190 nan 0.000 0.441 138 F N 1.443 121.320 119.950 -0.121 0.000 2.399 138 F HA 0.619 4.920 4.527 -0.376 0.000 0.334 138 F C 1.203 176.931 175.800 -0.120 0.000 1.097 138 F CA 0.003 57.890 58.000 -0.189 0.000 1.076 138 F CB 1.341 40.220 39.000 -0.202 0.000 1.162 138 F HN 0.905 nan 8.300 nan 0.000 0.495 139 H N -1.952 117.204 119.070 0.143 0.000 2.586 139 H HA 0.184 4.515 4.556 -0.375 0.000 0.273 139 H C 0.085 175.456 175.328 0.071 0.000 0.997 139 H CA 0.107 56.201 56.048 0.077 0.000 1.177 139 H CB -0.080 29.707 29.762 0.041 0.000 1.471 139 H HN 0.464 nan 8.280 nan 0.000 0.538 140 D N 0.744 121.155 120.400 0.019 0.000 2.571 140 D HA 0.068 4.483 4.640 -0.375 0.000 0.239 140 D C -0.005 176.269 176.300 -0.044 0.000 1.267 140 D CA -0.513 53.503 54.000 0.027 0.000 0.823 140 D CB 0.013 40.825 40.800 0.021 0.000 1.056 140 D HN 0.283 nan 8.370 nan 0.000 0.494 141 R N 1.094 121.551 120.500 -0.072 0.000 2.505 141 R HA 0.404 4.519 4.340 -0.375 0.000 0.284 141 R C -0.443 175.822 176.300 -0.058 0.000 1.324 141 R CA -0.528 55.486 56.100 -0.143 0.000 1.432 141 R CB 0.924 31.001 30.300 -0.371 0.000 1.107 141 R HN -0.108 nan 8.270 nan 0.000 0.587 142 R N 2.566 123.054 120.500 -0.020 0.000 2.198 142 R HA 0.383 4.498 4.340 -0.375 0.000 0.339 142 R C -0.154 176.153 176.300 0.012 0.000 1.020 142 R CA -0.157 55.948 56.100 0.008 0.000 0.864 142 R CB 0.850 31.159 30.300 0.014 0.000 1.105 142 R HN 0.385 nan 8.270 nan 0.000 0.463 143 I N 4.606 125.201 120.570 0.041 0.000 2.537 143 I HA 0.232 4.177 4.170 -0.375 0.000 0.276 143 I C -1.975 174.177 176.117 0.058 0.000 1.063 143 I CA -2.125 59.205 61.300 0.049 0.000 1.144 143 I CB 1.800 39.874 38.000 0.122 0.000 1.252 143 I HN 0.315 nan 8.210 nan 0.000 0.480 144 P HA 0.279 nan 4.420 nan 0.000 0.232 144 P C -0.379 176.935 177.300 0.024 0.000 1.738 144 P CA 0.439 63.554 63.100 0.026 0.000 0.948 144 P CB -0.202 31.503 31.700 0.008 0.000 1.943 145 I N 1.016 121.624 120.570 0.063 0.000 2.686 145 I HA 0.372 4.317 4.170 -0.375 0.000 0.295 145 I C -2.523 173.699 176.117 0.175 0.000 1.114 145 I CA -3.344 58.007 61.300 0.084 0.000 1.038 145 I CB 2.740 40.744 38.000 0.007 0.000 1.238 145 I HN -0.225 nan 8.210 nan 0.000 0.420 146 P HA 0.098 nan 4.420 nan 0.000 0.266 146 P C 0.296 177.692 177.300 0.160 0.000 1.195 146 P CA 0.174 63.350 63.100 0.127 0.000 0.768 146 P CB 0.286 32.039 31.700 0.087 0.000 0.838 147 M N -0.448 119.205 119.600 0.088 0.000 2.852 147 M HA -0.246 4.009 4.480 -0.375 0.000 0.165 147 M C 0.780 177.051 176.300 -0.048 0.000 0.671 147 M CA 1.601 56.904 55.300 0.005 0.000 0.627 147 M CB -2.610 29.933 32.600 -0.094 0.000 2.280 147 M HN 0.360 nan 8.290 nan 0.000 0.278 148 F N 1.285 121.272 119.950 0.063 0.000 2.317 148 F HA -0.040 4.261 4.527 -0.375 0.000 0.290 148 F C 2.190 178.075 175.800 0.141 0.000 1.075 148 F CA 1.483 59.546 58.000 0.104 0.000 1.380 148 F CB -0.319 38.709 39.000 0.046 0.000 1.093 148 F HN 0.377 nan 8.300 nan 0.000 0.524 149 D N 0.993 121.550 120.400 0.262 0.000 2.126 149 D HA -0.256 4.159 4.640 -0.375 0.000 0.190 149 D C 1.998 178.368 176.300 0.116 0.000 1.001 149 D CA 1.773 55.865 54.000 0.153 0.000 0.841 149 D CB -1.079 39.784 40.800 0.105 0.000 0.949 149 D HN 0.290 nan 8.370 nan 0.000 0.446 150 L N -1.043 120.245 121.223 0.109 0.000 2.046 150 L HA -0.162 3.953 4.340 -0.375 0.000 0.208 150 L C 2.696 179.621 176.870 0.092 0.000 1.077 150 L CA 1.360 56.251 54.840 0.084 0.000 0.747 150 L CB -0.637 41.464 42.059 0.070 0.000 0.896 150 L HN 0.052 nan 8.230 nan 0.000 0.432 151 Y N 0.733 121.035 120.300 0.005 0.000 2.128 151 Y HA -0.241 4.084 4.550 -0.375 0.000 0.284 151 Y C 2.281 178.176 175.900 -0.007 0.000 1.154 151 Y CA 1.703 59.797 58.100 -0.011 0.000 1.149 151 Y CB -0.820 37.594 38.460 -0.076 0.000 0.976 151 Y HN 0.077 nan 8.280 nan 0.000 0.505 152 G N -0.283 108.424 108.800 -0.156 0.000 2.418 152 G HA2 -0.242 3.493 3.960 -0.375 0.000 0.217 152 G HA3 -0.242 3.493 3.960 -0.375 0.000 0.217 152 G C 1.707 176.505 174.900 -0.170 0.000 1.158 152 G CA 1.438 46.379 45.100 -0.265 0.000 0.771 152 G HN 0.398 nan 8.290 nan 0.000 0.545 153 V N 1.183 121.083 119.914 -0.024 0.000 2.343 153 V HA 0.107 4.002 4.120 -0.375 0.000 0.247 153 V C 2.317 178.493 176.094 0.137 0.000 1.051 153 V CA 1.669 64.009 62.300 0.066 0.000 1.036 153 V CB -1.137 30.715 31.823 0.049 0.000 0.654 153 V HN 0.936 nan 8.190 nan 0.000 0.451 154 G N 0.525 109.363 108.800 0.062 0.000 2.246 154 G HA2 -0.257 3.478 3.960 -0.375 0.000 0.273 154 G HA3 -0.257 3.478 3.960 -0.375 0.000 0.273 154 G C -0.131 174.821 174.900 0.086 0.000 1.055 154 G CA 0.359 45.526 45.100 0.111 0.000 0.851 154 G HN 0.506 nan 8.290 nan 0.000 0.500 155 L N 0.368 121.621 121.223 0.050 0.000 2.534 155 L HA 0.587 4.702 4.340 -0.375 0.000 0.271 155 L C 0.666 177.561 176.870 0.041 0.000 1.178 155 L CA 0.442 55.295 54.840 0.021 0.000 0.907 155 L CB 0.140 42.209 42.059 0.017 0.000 1.164 155 L HN 0.361 nan 8.230 nan 0.000 0.482 156 R N 3.891 124.404 120.500 0.022 0.000 2.621 156 R HA 0.413 4.528 4.340 -0.375 0.000 0.284 156 R C -1.122 175.208 176.300 0.050 0.000 0.998 156 R CA -0.929 55.205 56.100 0.056 0.000 0.895 156 R CB 1.809 32.167 30.300 0.096 0.000 1.195 156 R HN 0.546 nan 8.270 nan 0.000 0.450 157 Q N 1.288 121.132 119.800 0.074 0.000 2.261 157 Q HA 0.367 4.482 4.340 -0.375 0.000 0.252 157 Q C -0.164 175.929 176.000 0.156 0.000 0.915 157 Q CA -0.300 55.552 55.803 0.081 0.000 0.915 157 Q CB 1.812 30.584 28.738 0.056 0.000 1.204 157 Q HN 0.693 nan 8.270 nan 0.000 0.421 158 A N 2.380 125.321 122.820 0.201 0.000 2.406 158 A HA 0.195 4.290 4.320 -0.375 0.000 0.243 158 A C -0.275 177.431 177.584 0.204 0.000 1.082 158 A CA -0.373 51.844 52.037 0.301 0.000 0.786 158 A CB 0.047 19.277 19.000 0.382 0.000 1.029 158 A HN 0.650 nan 8.150 nan 0.000 0.495 159 F N 2.019 121.996 119.950 0.045 0.000 2.608 159 F HA 0.189 4.493 4.527 -0.372 0.000 0.380 159 F C 1.211 177.024 175.800 0.021 0.000 1.083 159 F CA 0.919 58.927 58.000 0.013 0.000 1.266 159 F CB 0.538 39.523 39.000 -0.025 0.000 1.076 159 F HN 0.475 nan 8.300 nan 0.000 0.574 160 S N 3.846 119.166 115.700 -0.633 0.000 2.498 160 S HA 0.218 4.463 4.470 -0.375 0.000 0.281 160 S C 0.265 174.645 174.600 -0.365 0.000 1.265 160 S CA 0.092 58.034 58.200 -0.430 0.000 1.071 160 S CB -0.336 62.617 63.200 -0.412 0.000 0.894 160 S HN 0.821 nan 8.310 nan 0.000 0.491 161 T N 3.798 118.286 114.554 -0.110 0.000 3.585 161 T HA 0.414 4.539 4.350 -0.375 0.000 0.252 161 T C -2.009 172.677 174.700 -0.024 0.000 1.382 161 T CA -1.212 60.885 62.100 -0.005 0.000 1.584 161 T CB 1.065 69.973 68.868 0.066 0.000 0.892 161 T HN 0.397 nan 8.240 nan 0.000 0.671 162 P HA -0.058 nan 4.420 nan 0.000 0.217 162 P C 1.217 178.507 177.300 -0.018 0.000 1.150 162 P CA 1.010 64.093 63.100 -0.028 0.000 0.832 162 P CB 0.215 31.901 31.700 -0.024 0.000 0.787 163 N N 0.058 118.784 118.700 0.043 0.000 2.142 163 N HA -0.083 4.432 4.740 -0.375 0.000 0.186 163 N C 1.968 177.391 175.510 -0.145 0.000 1.023 163 N CA 0.575 53.685 53.050 0.100 0.000 0.852 163 N CB -1.126 37.556 38.487 0.324 0.000 0.998 163 N HN 0.150 nan 8.380 nan 0.000 0.424 164 L N 1.002 121.990 121.223 -0.391 0.000 2.013 164 L HA -0.132 3.983 4.340 -0.375 0.000 0.212 164 L C 2.201 178.800 176.870 -0.452 0.000 1.073 164 L CA 1.181 55.489 54.840 -0.887 0.000 0.753 164 L CB -0.233 41.530 42.059 -0.493 0.000 0.890 164 L HN 0.164 nan 8.230 nan 0.000 0.432 165 L N -0.405 120.682 121.223 -0.228 0.000 2.093 165 L HA -0.240 3.875 4.340 -0.375 0.000 0.208 165 L C 2.620 179.415 176.870 -0.125 0.000 1.085 165 L CA 1.491 56.245 54.840 -0.144 0.000 0.755 165 L CB -0.271 41.737 42.059 -0.086 0.000 0.904 165 L HN 0.325 nan 8.230 nan 0.000 0.435 166 K N -0.420 119.916 120.400 -0.105 0.000 2.097 166 K HA -0.257 3.838 4.320 -0.375 0.000 0.206 166 K C 1.897 178.455 176.600 -0.070 0.000 1.049 166 K CA 1.666 57.915 56.287 -0.064 0.000 0.933 166 K CB 0.004 32.491 32.500 -0.022 0.000 0.717 166 K HN 0.241 nan 8.250 nan 0.000 0.442 167 E N 0.907 121.031 120.200 -0.127 0.000 2.051 167 E HA -0.094 4.031 4.350 -0.375 0.000 0.189 167 E C 1.584 178.120 176.600 -0.108 0.000 0.979 167 E CA 1.049 57.386 56.400 -0.104 0.000 0.803 167 E CB 0.062 29.661 29.700 -0.167 0.000 0.761 167 E HN 0.054 nan 8.360 nan 0.000 0.451 168 L N 0.580 121.704 121.223 -0.165 0.000 2.354 168 L HA 0.205 4.320 4.340 -0.375 0.000 0.212 168 L C 0.569 177.381 176.870 -0.096 0.000 1.091 168 L CA 0.607 55.376 54.840 -0.119 0.000 0.828 168 L CB -0.495 41.483 42.059 -0.136 0.000 0.973 168 L HN 0.216 nan 8.230 nan 0.000 0.461 169 N N 0.242 118.880 118.700 -0.103 0.000 2.738 169 N HA -0.222 4.293 4.740 -0.375 0.000 0.249 169 N C -0.637 174.803 175.510 -0.116 0.000 1.047 169 N CA 0.307 53.300 53.050 -0.094 0.000 0.707 169 N CB -1.222 37.220 38.487 -0.075 0.000 0.937 169 N HN 0.218 nan 8.380 nan 0.000 0.545 170 L N 0.203 121.351 121.223 -0.126 0.000 2.395 170 L HA 0.230 4.345 4.340 -0.375 0.000 0.269 170 L C 1.301 178.031 176.870 -0.233 0.000 1.133 170 L CA -0.535 54.205 54.840 -0.168 0.000 0.812 170 L CB 0.546 42.536 42.059 -0.114 0.000 1.125 170 L HN 0.142 nan 8.230 nan 0.000 0.452 171 K N 2.366 122.502 120.400 -0.439 0.000 2.440 171 K HA 0.325 4.420 4.320 -0.375 0.000 0.270 171 K C -0.607 175.773 176.600 -0.367 0.000 0.980 171 K CA 0.177 56.111 56.287 -0.588 0.000 0.953 171 K CB 0.558 32.330 32.500 -1.213 0.000 0.925 171 K HN 0.359 nan 8.250 nan 0.000 0.497 172 I N -0.241 120.297 120.570 -0.054 0.000 2.785 172 I HA 0.577 4.522 4.170 -0.375 0.000 0.302 172 I C 0.159 176.485 176.117 0.347 0.000 1.069 172 I CA -0.642 60.765 61.300 0.178 0.000 1.045 172 I CB 2.441 40.484 38.000 0.072 0.000 1.236 172 I HN 0.741 nan 8.210 nan 0.000 0.429 173 G N 2.374 111.343 108.800 0.281 0.000 2.387 173 G HA2 0.369 4.104 3.960 -0.375 0.000 0.294 173 G HA3 0.369 4.104 3.960 -0.375 0.000 0.294 173 G C -1.931 172.987 174.900 0.030 0.000 1.509 173 G CA -0.960 44.231 45.100 0.152 0.000 0.806 173 G HN 0.637 nan 8.290 nan 0.000 0.546 174 R N -0.150 120.336 120.500 -0.025 0.000 2.441 174 R HA 0.616 4.731 4.340 -0.375 0.000 0.284 174 R C -0.730 175.502 176.300 -0.113 0.000 1.070 174 R CA -0.560 55.498 56.100 -0.070 0.000 1.047 174 R CB 0.959 31.222 30.300 -0.061 0.000 1.016 174 R HN 0.515 nan 8.270 nan 0.000 0.477 175 L N 2.627 123.750 121.223 -0.167 0.000 2.317 175 L HA 0.429 4.544 4.340 -0.375 0.000 0.281 175 L C -0.978 175.798 176.870 -0.157 0.000 1.024 175 L CA 0.247 54.974 54.840 -0.188 0.000 0.810 175 L CB 1.996 43.876 42.059 -0.299 0.000 1.240 175 L HN 0.632 nan 8.230 nan 0.000 0.427 176 S N 2.524 118.192 115.700 -0.054 0.000 2.519 176 S HA 0.736 4.981 4.470 -0.375 0.000 0.309 176 S C -0.653 174.004 174.600 0.094 0.000 1.100 176 S CA -0.412 57.816 58.200 0.046 0.000 1.059 176 S CB 0.915 64.235 63.200 0.200 0.000 1.008 176 S HN 0.792 nan 8.310 nan 0.000 0.478 177 T N 3.391 117.837 114.554 -0.180 0.000 2.859 177 T HA 0.809 4.935 4.350 -0.375 0.000 0.281 177 T C 0.151 174.473 174.700 -0.629 0.000 1.005 177 T CA -0.546 61.372 62.100 -0.303 0.000 1.025 177 T CB 1.493 70.102 68.868 -0.432 0.000 0.977 177 T HN 0.853 nan 8.240 nan 0.000 0.458 178 G N 0.440 108.994 108.800 -0.410 0.000 2.646 178 G HA2 0.413 4.148 3.960 -0.375 0.000 0.291 178 G HA3 0.413 4.148 3.960 -0.375 0.000 0.291 178 G C -0.482 174.414 174.900 -0.007 0.000 1.445 178 G CA -0.633 44.293 45.100 -0.291 0.000 0.814 178 G HN 0.564 nan 8.290 nan 0.000 0.495 179 D N -0.007 120.411 120.400 0.030 0.000 2.336 179 D HA 0.101 4.516 4.640 -0.375 0.000 0.229 179 D C 0.537 176.876 176.300 0.065 0.000 1.061 179 D CA 0.650 54.680 54.000 0.050 0.000 0.875 179 D CB 0.483 41.306 40.800 0.038 0.000 0.904 179 D HN 0.136 nan 8.370 nan 0.000 0.525 180 S N 0.712 116.470 115.700 0.095 0.000 2.475 180 S HA 0.172 4.417 4.470 -0.375 0.000 0.298 180 S C 0.818 175.477 174.600 0.098 0.000 1.119 180 S CA -0.645 57.609 58.200 0.091 0.000 1.085 180 S CB 2.492 65.748 63.200 0.092 0.000 1.028 180 S HN 0.048 nan 8.310 nan 0.000 0.489 181 L N 2.671 123.936 121.223 0.069 0.000 2.240 181 L HA 0.111 4.226 4.340 -0.375 0.000 0.211 181 L C 0.800 177.697 176.870 0.046 0.000 1.106 181 L CA 1.334 56.209 54.840 0.058 0.000 0.793 181 L CB -0.411 41.678 42.059 0.051 0.000 0.927 181 L HN 0.750 nan 8.230 nan 0.000 0.446 182 D N -0.534 119.892 120.400 0.044 0.000 2.478 182 D HA 0.160 4.575 4.640 -0.375 0.000 0.274 182 D C -0.186 176.132 176.300 0.031 0.000 1.234 182 D CA -0.432 53.586 54.000 0.030 0.000 1.069 182 D CB 0.618 41.433 40.800 0.026 0.000 1.113 182 D HN 0.121 nan 8.370 nan 0.000 0.571 183 M N 0.746 120.358 119.600 0.020 0.000 2.124 183 M HA 0.250 4.505 4.480 -0.375 0.000 0.280 183 M C -0.855 175.455 176.300 0.017 0.000 0.954 183 M CA -0.426 54.882 55.300 0.013 0.000 0.958 183 M CB 1.452 34.057 32.600 0.008 0.000 1.611 183 M HN 0.593 nan 8.290 nan 0.000 0.449 184 S N 2.435 118.148 115.700 0.022 0.000 2.624 184 S HA 0.315 4.560 4.470 -0.375 0.000 0.263 184 S C 0.790 175.398 174.600 0.012 0.000 1.287 184 S CA -0.103 58.109 58.200 0.020 0.000 0.990 184 S CB 1.027 64.244 63.200 0.028 0.000 0.950 184 S HN 0.748 nan 8.310 nan 0.000 0.561 185 T N 0.902 115.463 114.554 0.011 0.000 2.788 185 T HA -0.137 3.988 4.350 -0.375 0.000 0.268 185 T C 1.865 176.567 174.700 0.002 0.000 1.044 185 T CA 1.786 63.889 62.100 0.005 0.000 1.139 185 T CB -0.516 68.355 68.868 0.004 0.000 0.867 185 T HN 0.717 nan 8.240 nan 0.000 0.454 186 Q N 1.510 121.317 119.800 0.011 0.000 2.096 186 Q HA -0.155 3.960 4.340 -0.375 0.000 0.204 186 Q C 1.770 177.783 176.000 0.023 0.000 0.982 186 Q CA 1.753 57.566 55.803 0.017 0.000 0.850 186 Q CB -0.498 28.255 28.738 0.025 0.000 0.901 186 Q HN 0.406 nan 8.270 nan 0.000 0.422 187 D N 0.129 120.546 120.400 0.028 0.000 2.092 187 D HA -0.201 4.214 4.640 -0.375 0.000 0.193 187 D C 1.647 177.905 176.300 -0.070 0.000 0.994 187 D CA 1.507 55.514 54.000 0.012 0.000 0.828 187 D CB -0.328 40.466 40.800 -0.010 0.000 0.963 187 D HN 0.543 nan 8.370 nan 0.000 0.450 188 E N 0.075 120.241 120.200 -0.056 0.000 2.077 188 E HA -0.157 3.968 4.350 -0.375 0.000 0.193 188 E C 1.751 178.300 176.600 -0.084 0.000 0.989 188 E CA 1.357 57.714 56.400 -0.072 0.000 0.800 188 E CB 0.119 29.803 29.700 -0.026 0.000 0.746 188 E HN 0.141 nan 8.360 nan 0.000 0.452 189 T N 1.238 115.764 114.554 -0.047 0.000 2.684 189 T HA -0.187 3.938 4.350 -0.375 0.000 0.267 189 T C 1.820 176.496 174.700 -0.040 0.000 1.036 189 T CA 1.284 63.360 62.100 -0.039 0.000 1.148 189 T CB -0.207 68.651 68.868 -0.017 0.000 0.863 189 T HN 0.075 nan 8.240 nan 0.000 0.436 190 L N 0.263 121.476 121.223 -0.016 0.000 2.056 190 L HA 0.053 4.168 4.340 -0.375 0.000 0.207 190 L C 2.348 179.201 176.870 -0.028 0.000 1.078 190 L CA 1.311 56.154 54.840 0.006 0.000 0.749 190 L CB -0.582 41.519 42.059 0.070 0.000 0.901 190 L HN 0.281 nan 8.230 nan 0.000 0.433 191 I N -0.799 119.726 120.570 -0.076 0.000 2.163 191 I HA -0.345 3.600 4.170 -0.375 0.000 0.243 191 I C 2.320 178.303 176.117 -0.222 0.000 1.085 191 I CA 1.540 62.747 61.300 -0.156 0.000 1.347 191 I CB -0.322 37.528 38.000 -0.250 0.000 1.044 191 I HN 0.188 nan 8.210 nan 0.000 0.408 192 I N 0.725 121.163 120.570 -0.221 0.000 2.179 192 I HA -0.272 3.673 4.170 -0.375 0.000 0.242 192 I C 2.826 178.866 176.117 -0.127 0.000 1.088 192 I CA 1.323 62.501 61.300 -0.204 0.000 1.357 192 I CB -0.563 37.338 38.000 -0.165 0.000 1.051 192 I HN 0.173 nan 8.210 nan 0.000 0.409 193 A N 0.923 123.692 122.820 -0.086 0.000 1.908 193 A HA -0.203 3.892 4.320 -0.375 0.000 0.218 193 A C 1.939 179.493 177.584 -0.050 0.000 1.181 193 A CA 1.914 53.919 52.037 -0.053 0.000 0.627 193 A CB -0.592 18.390 19.000 -0.030 0.000 0.818 193 A HN 0.440 nan 8.150 nan 0.000 0.445 194 N N -0.518 118.149 118.700 -0.055 0.000 2.398 194 N HA 0.017 4.532 4.740 -0.375 0.000 0.188 194 N C -0.377 175.093 175.510 -0.067 0.000 1.122 194 N CA 0.858 53.880 53.050 -0.046 0.000 0.866 194 N CB -0.091 38.380 38.487 -0.027 0.000 0.970 194 N HN 0.488 nan 8.380 nan 0.000 0.462 195 D N -0.289 120.052 120.400 -0.098 0.000 2.699 195 D HA -0.178 4.237 4.640 -0.375 0.000 0.239 195 D C -0.421 175.812 176.300 -0.111 0.000 1.136 195 D CA 0.530 54.465 54.000 -0.109 0.000 0.668 195 D CB -0.815 39.944 40.800 -0.068 0.000 1.060 195 D HN 0.384 nan 8.370 nan 0.000 0.429 196 A N -0.458 122.273 122.820 -0.148 0.000 2.340 196 A HA 0.529 4.624 4.320 -0.375 0.000 0.268 196 A C 1.511 179.031 177.584 -0.106 0.000 1.100 196 A CA 0.297 52.267 52.037 -0.111 0.000 0.803 196 A CB 0.889 19.844 19.000 -0.075 0.000 1.043 196 A HN 0.261 nan 8.150 nan 0.000 0.488 197 T N 1.382 115.908 114.554 -0.047 0.000 3.040 197 T HA 0.249 4.374 4.350 -0.375 0.000 0.252 197 T C 0.341 175.050 174.700 0.014 0.000 1.064 197 T CA 0.761 62.854 62.100 -0.011 0.000 1.110 197 T CB -0.298 68.501 68.868 -0.116 0.000 0.921 197 T HN 0.446 nan 8.240 nan 0.000 0.480 198 L N 0.893 122.079 121.223 -0.062 0.000 2.370 198 L HA 0.598 4.713 4.340 -0.375 0.000 0.266 198 L C -0.506 176.369 176.870 0.007 0.000 1.002 198 L CA -1.007 53.756 54.840 -0.128 0.000 0.818 198 L CB 2.404 44.298 42.059 -0.274 0.000 1.325 198 L HN -0.174 nan 8.230 nan 0.000 0.418 199 K N 2.076 122.466 120.400 -0.017 0.000 2.426 199 K HA 0.443 4.538 4.320 -0.375 0.000 0.254 199 K C -1.786 174.825 176.600 0.019 0.000 0.936 199 K CA -0.467 55.851 56.287 0.052 0.000 0.801 199 K CB 1.784 34.312 32.500 0.048 0.000 1.139 199 K HN 0.758 nan 8.250 nan 0.000 0.424 200 D N 3.175 123.607 120.400 0.055 0.000 2.867 200 D HA 0.221 4.636 4.640 -0.375 0.000 0.308 200 D C 0.117 176.445 176.300 0.047 0.000 1.202 200 D CA -0.543 53.474 54.000 0.029 0.000 1.035 200 D CB 0.829 41.625 40.800 -0.007 0.000 1.427 200 D HN 0.522 nan 8.370 nan 0.000 0.570 201 M N -0.926 118.692 119.600 0.030 0.000 2.300 201 M HA 0.266 4.521 4.480 -0.375 0.000 0.313 201 M C 0.040 176.355 176.300 0.026 0.000 0.988 201 M CA 0.166 55.486 55.300 0.034 0.000 1.012 201 M CB 0.910 33.540 32.600 0.050 0.000 1.586 201 M HN 0.293 nan 8.290 nan 0.000 0.562 202 E N -0.667 119.540 120.200 0.012 0.000 2.550 202 E HA 0.197 4.322 4.350 -0.375 0.000 0.206 202 E C 1.810 178.418 176.600 0.013 0.000 0.845 202 E CA 0.524 56.943 56.400 0.031 0.000 1.461 202 E CB -0.191 29.541 29.700 0.054 0.000 1.452 202 E HN 0.313 nan 8.360 nan 0.000 0.780 203 G N 1.500 110.286 108.800 -0.024 0.000 2.513 203 G HA2 -0.339 3.396 3.960 -0.375 0.000 0.219 203 G HA3 -0.339 3.396 3.960 -0.375 0.000 0.219 203 G C 1.640 176.488 174.900 -0.086 0.000 1.160 203 G CA 1.399 46.494 45.100 -0.008 0.000 0.767 203 G HN 0.361 nan 8.290 nan 0.000 0.571 204 A N 0.768 123.360 122.820 -0.381 0.000 1.972 204 A HA 0.332 4.427 4.320 -0.375 0.000 0.219 204 A C 2.750 180.191 177.584 -0.239 0.000 1.169 204 A CA 2.161 53.834 52.037 -0.607 0.000 0.635 204 A CB -0.547 17.506 19.000 -1.578 0.000 0.810 204 A HN 0.820 nan 8.150 nan 0.000 0.446 205 A N -0.621 122.187 122.820 -0.020 0.000 1.930 205 A HA 0.112 4.207 4.320 -0.375 0.000 0.215 205 A C 2.167 179.895 177.584 0.240 0.000 1.176 205 A CA 1.419 53.621 52.037 0.276 0.000 0.632 205 A CB -0.751 18.405 19.000 0.260 0.000 0.819 205 A HN 0.332 nan 8.150 nan 0.000 0.445 206 V N 0.146 120.165 119.914 0.175 0.000 2.287 206 V HA -0.281 3.614 4.120 -0.375 0.000 0.248 206 V C 3.058 179.262 176.094 0.182 0.000 1.053 206 V CA 2.009 64.406 62.300 0.162 0.000 1.027 206 V CB -1.288 30.623 31.823 0.147 0.000 0.646 206 V HN 0.595 nan 8.190 nan 0.000 0.447 207 A N -0.934 122.050 122.820 0.273 0.000 1.902 207 A HA -0.277 3.818 4.320 -0.375 0.000 0.217 207 A C 2.164 179.874 177.584 0.209 0.000 1.181 207 A CA 2.115 54.318 52.037 0.276 0.000 0.623 207 A CB -0.791 18.406 19.000 0.327 0.000 0.818 207 A HN 0.639 nan 8.150 nan 0.000 0.443 208 Y N 0.808 121.186 120.300 0.129 0.000 2.097 208 Y HA -0.220 4.105 4.550 -0.376 0.000 0.282 208 Y C 2.374 178.349 175.900 0.125 0.000 1.152 208 Y CA 2.083 60.266 58.100 0.139 0.000 1.136 208 Y CB -0.507 38.063 38.460 0.184 0.000 0.975 208 Y HN 0.068 nan 8.280 nan 0.000 0.498 209 V N 0.481 120.449 119.914 0.090 0.000 2.343 209 V HA -0.315 3.580 4.120 -0.375 0.000 0.247 209 V C 2.712 178.797 176.094 -0.016 0.000 1.051 209 V CA 1.774 64.089 62.300 0.025 0.000 1.036 209 V CB -1.698 30.222 31.823 0.162 0.000 0.654 209 V HN 0.568 nan 8.190 nan 0.000 0.451 210 A N 0.115 122.936 122.820 0.001 0.000 1.908 210 A HA -0.327 3.768 4.320 -0.375 0.000 0.218 210 A C 2.085 179.644 177.584 -0.043 0.000 1.181 210 A CA 2.307 54.324 52.037 -0.034 0.000 0.627 210 A CB -0.705 18.272 19.000 -0.039 0.000 0.818 210 A HN 0.581 nan 8.150 nan 0.000 0.445 211 D N -0.100 120.276 120.400 -0.040 0.000 2.097 211 D HA -0.107 4.308 4.640 -0.375 0.000 0.197 211 D C 1.886 178.131 176.300 -0.091 0.000 0.984 211 D CA 1.209 55.182 54.000 -0.046 0.000 0.826 211 D CB -0.283 40.505 40.800 -0.020 0.000 0.973 211 D HN 0.419 nan 8.370 nan 0.000 0.460 212 L N -0.287 120.828 121.223 -0.181 0.000 2.042 212 L HA -0.130 3.985 4.340 -0.375 0.000 0.210 212 L C 2.137 178.977 176.870 -0.051 0.000 1.076 212 L CA 0.787 55.538 54.840 -0.147 0.000 0.749 212 L CB -0.251 41.686 42.059 -0.203 0.000 0.893 212 L HN 0.128 nan 8.230 nan 0.000 0.432 213 L N -0.713 120.486 121.223 -0.041 0.000 2.628 213 L HA 0.087 4.202 4.340 -0.375 0.000 0.229 213 L C 0.290 177.128 176.870 -0.053 0.000 1.137 213 L CA -0.193 54.624 54.840 -0.039 0.000 0.909 213 L CB 0.122 42.144 42.059 -0.062 0.000 1.137 213 L HN 0.113 nan 8.230 nan 0.000 0.470 214 K N 0.977 121.348 120.400 -0.047 0.000 3.148 214 K HA -0.160 3.935 4.320 -0.375 0.000 0.267 214 K C -0.442 176.117 176.600 -0.069 0.000 0.996 214 K CA 0.714 56.976 56.287 -0.041 0.000 0.737 214 K CB -1.784 30.699 32.500 -0.028 0.000 1.308 214 K HN 0.210 nan 8.250 nan 0.000 0.470 215 I N 0.927 121.444 120.570 -0.088 0.000 2.377 215 I HA 0.240 4.185 4.170 -0.375 0.000 0.293 215 I C -1.854 174.164 176.117 -0.166 0.000 0.987 215 I CA -2.656 58.561 61.300 -0.137 0.000 1.185 215 I CB 1.027 38.942 38.000 -0.141 0.000 1.341 215 I HN -0.186 nan 8.210 nan 0.000 0.455 216 P HA 0.051 nan 4.420 nan 0.000 0.262 216 P C -0.487 176.642 177.300 -0.284 0.000 1.182 216 P CA 0.217 63.077 63.100 -0.400 0.000 0.761 216 P CB 0.782 31.895 31.700 -0.978 0.000 0.795 217 V N 4.995 124.813 119.914 -0.161 0.000 2.709 217 V HA 0.664 4.559 4.120 -0.375 0.000 0.308 217 V C -0.617 175.305 176.094 -0.286 0.000 1.062 217 V CA -0.723 61.408 62.300 -0.283 0.000 0.901 217 V CB 2.264 33.903 31.823 -0.307 0.000 1.003 217 V HN 0.418 nan 8.190 nan 0.000 0.425 218 V N 3.499 123.126 119.914 -0.479 0.000 3.040 218 V HA 0.794 4.689 4.120 -0.375 0.000 0.312 218 V C -1.469 174.262 176.094 -0.606 0.000 1.115 218 V CA -0.857 61.239 62.300 -0.340 0.000 0.998 218 V CB 2.108 33.877 31.823 -0.090 0.000 1.042 218 V HN 0.700 nan 8.190 nan 0.000 0.433 219 F N 2.216 122.169 119.950 0.005 0.000 2.539 219 F HA 0.761 5.065 4.527 -0.373 0.000 0.318 219 F C -0.394 175.432 175.800 0.043 0.000 1.135 219 F CA -0.812 57.196 58.000 0.014 0.000 0.915 219 F CB 1.985 40.993 39.000 0.012 0.000 1.176 219 F HN 0.352 nan 8.300 nan 0.000 0.440 220 L N 4.840 126.189 121.223 0.212 0.000 2.294 220 L HA 0.536 4.651 4.340 -0.375 0.000 0.283 220 L C -0.551 176.426 176.870 0.178 0.000 1.015 220 L CA -0.652 54.295 54.840 0.179 0.000 0.831 220 L CB 1.183 43.334 42.059 0.154 0.000 1.217 220 L HN 0.452 nan 8.230 nan 0.000 0.420 221 K N 3.428 123.937 120.400 0.182 0.000 2.502 221 K HA 0.633 4.728 4.320 -0.375 0.000 0.254 221 K C -0.807 175.881 176.600 0.147 0.000 0.947 221 K CA -0.387 55.981 56.287 0.134 0.000 0.834 221 K CB 2.503 35.049 32.500 0.076 0.000 1.112 221 K HN 0.568 nan 8.250 nan 0.000 0.427 222 A N 3.049 125.927 122.820 0.098 0.000 2.249 222 A HA 0.395 4.490 4.320 -0.375 0.000 0.314 222 A C -0.027 177.585 177.584 0.047 0.000 1.290 222 A CA -0.676 51.417 52.037 0.092 0.000 0.893 222 A CB 0.527 19.562 19.000 0.057 0.000 1.165 222 A HN 0.392 nan 8.150 nan 0.000 0.530 223 V N 3.995 123.950 119.914 0.069 0.000 2.403 223 V HA 0.096 3.991 4.120 -0.375 0.000 0.265 223 V C 1.542 177.619 176.094 -0.029 0.000 1.034 223 V CA 1.056 63.358 62.300 0.003 0.000 1.036 223 V CB 0.033 31.875 31.823 0.030 0.000 1.032 223 V HN 1.059 nan 8.190 nan 0.000 0.478 224 T N -0.252 114.262 114.554 -0.067 0.000 3.044 224 T HA 0.119 4.244 4.350 -0.375 0.000 0.250 224 T C 0.310 174.936 174.700 -0.123 0.000 1.081 224 T CA 0.158 62.194 62.100 -0.107 0.000 1.040 224 T CB 0.043 68.823 68.868 -0.146 0.000 0.962 224 T HN 0.774 nan 8.240 nan 0.000 0.506 225 D N 0.487 120.824 120.400 -0.106 0.000 2.859 225 D HA 0.281 4.696 4.640 -0.375 0.000 0.223 225 D C -1.150 175.069 176.300 -0.135 0.000 1.218 225 D CA -0.796 53.145 54.000 -0.099 0.000 0.850 225 D CB 1.628 42.385 40.800 -0.071 0.000 1.656 225 D HN 0.148 nan 8.370 nan 0.000 0.484 226 L N 2.229 123.380 121.223 -0.120 0.000 2.255 226 L HA 0.184 4.299 4.340 -0.375 0.000 0.289 226 L C 1.591 178.337 176.870 -0.206 0.000 1.046 226 L CA -0.807 53.934 54.840 -0.164 0.000 0.816 226 L CB 1.829 43.836 42.059 -0.087 0.000 1.197 226 L HN 0.321 nan 8.230 nan 0.000 0.427 227 V N 1.517 121.188 119.914 -0.404 0.000 2.490 227 V HA -0.204 3.691 4.120 -0.375 0.000 0.250 227 V C 1.422 177.403 176.094 -0.189 0.000 1.061 227 V CA 1.944 64.004 62.300 -0.399 0.000 1.064 227 V CB -0.505 30.827 31.823 -0.819 0.000 0.670 227 V HN 0.947 nan 8.190 nan 0.000 0.461 228 D N -0.554 119.765 120.400 -0.135 0.000 2.463 228 D HA 0.273 4.688 4.640 -0.375 0.000 0.224 228 D C 0.553 176.861 176.300 0.013 0.000 1.174 228 D CA 0.300 54.319 54.000 0.033 0.000 0.829 228 D CB 0.194 41.104 40.800 0.184 0.000 0.993 228 D HN 0.323 nan 8.370 nan 0.000 0.497 229 G N -0.597 108.190 108.800 -0.022 0.000 2.735 229 G HA2 0.368 4.103 3.960 -0.375 0.000 0.301 229 G HA3 0.368 4.103 3.960 -0.375 0.000 0.301 229 G C -0.935 173.963 174.900 -0.003 0.000 1.279 229 G CA -0.747 44.348 45.100 -0.008 0.000 1.019 229 G HN 0.038 nan 8.290 nan 0.000 0.497 230 D N 0.294 120.696 120.400 0.004 0.000 2.443 230 D HA 0.081 4.496 4.640 -0.375 0.000 0.239 230 D C 0.438 176.745 176.300 0.012 0.000 1.136 230 D CA 0.047 54.051 54.000 0.008 0.000 0.879 230 D CB 0.634 41.440 40.800 0.010 0.000 1.195 230 D HN 0.017 nan 8.370 nan 0.000 0.443 231 K N 4.396 124.805 120.400 0.015 0.000 2.489 231 K HA 0.126 4.221 4.320 -0.375 0.000 0.278 231 K C -1.922 174.702 176.600 0.040 0.000 1.000 231 K CA -0.943 55.360 56.287 0.026 0.000 1.012 231 K CB -0.111 32.400 32.500 0.018 0.000 0.903 231 K HN 0.500 nan 8.250 nan 0.000 0.485 232 P HA 0.028 nan 4.420 nan 0.000 0.274 232 P C -0.001 177.348 177.300 0.081 0.000 1.237 232 P CA -0.323 62.830 63.100 0.088 0.000 0.793 232 P CB 0.449 32.242 31.700 0.154 0.000 0.977 233 T N -1.917 112.677 114.554 0.068 0.000 2.732 233 T HA 0.362 4.487 4.350 -0.375 0.000 0.287 233 T C 1.477 176.229 174.700 0.087 0.000 0.993 233 T CA 0.076 62.209 62.100 0.055 0.000 0.966 233 T CB 0.073 68.964 68.868 0.039 0.000 1.047 233 T HN 0.388 nan 8.240 nan 0.000 0.527 234 A N -0.171 122.683 122.820 0.057 0.000 1.873 234 A HA -0.014 4.081 4.320 -0.375 0.000 0.215 234 A C 2.317 179.964 177.584 0.105 0.000 1.186 234 A CA 1.780 53.857 52.037 0.067 0.000 0.616 234 A CB -1.249 17.764 19.000 0.022 0.000 0.823 234 A HN 1.007 nan 8.150 nan 0.000 0.442 235 E N -0.358 119.883 120.200 0.069 0.000 2.150 235 E HA -0.173 3.952 4.350 -0.375 0.000 0.193 235 E C 1.937 178.577 176.600 0.065 0.000 0.985 235 E CA 1.142 57.578 56.400 0.060 0.000 0.814 235 E CB -0.059 29.663 29.700 0.036 0.000 0.752 235 E HN 0.737 nan 8.360 nan 0.000 0.466 236 E N -0.352 119.892 120.200 0.073 0.000 2.047 236 E HA -0.190 3.935 4.350 -0.375 0.000 0.191 236 E C 1.788 178.431 176.600 0.072 0.000 0.987 236 E CA 0.983 57.419 56.400 0.060 0.000 0.799 236 E CB -0.197 29.538 29.700 0.057 0.000 0.752 236 E HN 0.267 nan 8.360 nan 0.000 0.449 237 F N 1.045 120.991 119.950 -0.006 0.000 2.126 237 F HA -0.244 4.058 4.527 -0.376 0.000 0.299 237 F C 2.066 177.863 175.800 -0.004 0.000 1.096 237 F CA 1.042 59.038 58.000 -0.006 0.000 1.255 237 F CB -0.009 38.987 39.000 -0.006 0.000 0.997 237 F HN 0.023 nan 8.300 nan 0.000 0.479 238 L N 0.218 121.545 121.223 0.173 0.000 2.095 238 L HA -0.126 3.989 4.340 -0.375 0.000 0.204 238 L C 2.376 179.240 176.870 -0.011 0.000 1.080 238 L CA 1.607 56.505 54.840 0.097 0.000 0.759 238 L CB -1.305 40.830 42.059 0.126 0.000 0.914 238 L HN 0.198 nan 8.230 nan 0.000 0.439 239 Q N -0.142 119.654 119.800 -0.006 0.000 2.030 239 Q HA -0.212 3.903 4.340 -0.375 0.000 0.204 239 Q C 2.003 177.965 176.000 -0.063 0.000 0.986 239 Q CA 1.988 57.776 55.803 -0.024 0.000 0.843 239 Q CB -0.282 28.450 28.738 -0.009 0.000 0.904 239 Q HN 0.451 nan 8.270 nan 0.000 0.420 240 N N -0.219 118.420 118.700 -0.102 0.000 2.149 240 N HA -0.158 4.357 4.740 -0.375 0.000 0.188 240 N C 1.444 176.854 175.510 -0.166 0.000 1.019 240 N CA 1.008 53.975 53.050 -0.138 0.000 0.857 240 N CB -0.432 37.944 38.487 -0.186 0.000 0.997 240 N HN 0.225 nan 8.380 nan 0.000 0.426 241 L N 1.085 122.177 121.223 -0.219 0.000 2.027 241 L HA -0.069 4.046 4.340 -0.375 0.000 0.206 241 L C 2.025 178.839 176.870 -0.092 0.000 1.074 241 L CA 1.739 56.468 54.840 -0.185 0.000 0.745 241 L CB -1.277 40.658 42.059 -0.207 0.000 0.898 241 L HN 0.096 nan 8.230 nan 0.000 0.433 242 T N -0.662 113.853 114.554 -0.064 0.000 2.643 242 T HA -0.172 3.953 4.350 -0.375 0.000 0.264 242 T C 1.938 176.613 174.700 -0.041 0.000 1.045 242 T CA 2.296 64.372 62.100 -0.040 0.000 1.155 242 T CB -0.527 68.326 68.868 -0.026 0.000 0.863 242 T HN 0.377 nan 8.240 nan 0.000 0.420 243 V N 0.268 120.155 119.914 -0.044 0.000 2.427 243 V HA -0.055 3.840 4.120 -0.375 0.000 0.248 243 V C 2.356 178.429 176.094 -0.035 0.000 1.051 243 V CA 1.317 63.596 62.300 -0.036 0.000 1.048 243 V CB -1.134 30.670 31.823 -0.032 0.000 0.666 243 V HN 0.333 nan 8.190 nan 0.000 0.456 244 V N 2.109 121.995 119.914 -0.047 0.000 2.591 244 V HA -0.156 3.739 4.120 -0.375 0.000 0.249 244 V C 3.052 179.129 176.094 -0.027 0.000 1.053 244 V CA 2.243 64.521 62.300 -0.036 0.000 1.068 244 V CB -0.899 30.894 31.823 -0.049 0.000 0.689 244 V HN 0.827 nan 8.190 nan 0.000 0.462 245 T N -0.757 113.775 114.554 -0.036 0.000 2.777 245 T HA -0.130 3.995 4.350 -0.375 0.000 0.266 245 T C 1.970 176.655 174.700 -0.025 0.000 1.040 245 T CA 1.467 63.551 62.100 -0.027 0.000 1.141 245 T CB -0.465 68.384 68.868 -0.031 0.000 0.868 245 T HN 0.428 nan 8.240 nan 0.000 0.444 246 A N 2.030 124.833 122.820 -0.028 0.000 1.902 246 A HA 0.293 4.388 4.320 -0.375 0.000 0.217 246 A C 2.855 180.427 177.584 -0.021 0.000 1.181 246 A CA 1.989 54.009 52.037 -0.028 0.000 0.623 246 A CB -1.452 17.530 19.000 -0.029 0.000 0.818 246 A HN 0.784 nan 8.150 nan 0.000 0.443 247 A N -0.441 122.370 122.820 -0.015 0.000 1.908 247 A HA -0.078 4.017 4.320 -0.375 0.000 0.218 247 A C 2.143 179.730 177.584 0.005 0.000 1.181 247 A CA 1.793 53.826 52.037 -0.006 0.000 0.627 247 A CB -0.669 18.329 19.000 -0.003 0.000 0.818 247 A HN 0.718 nan 8.150 nan 0.000 0.445 248 L N -0.012 121.217 121.223 0.010 0.000 2.042 248 L HA -0.178 3.937 4.340 -0.375 0.000 0.210 248 L C 2.267 179.147 176.870 0.018 0.000 1.076 248 L CA 2.451 57.307 54.840 0.026 0.000 0.749 248 L CB -0.584 41.492 42.059 0.027 0.000 0.893 248 L HN 0.401 nan 8.230 nan 0.000 0.432 249 E N -0.115 120.081 120.200 -0.007 0.000 2.051 249 E HA -0.144 3.981 4.350 -0.375 0.000 0.192 249 E C 2.205 178.806 176.600 0.001 0.000 0.991 249 E CA 1.259 57.647 56.400 -0.019 0.000 0.799 249 E CB -1.154 28.523 29.700 -0.040 0.000 0.748 249 E HN 0.601 nan 8.360 nan 0.000 0.449 250 G N 0.897 109.694 108.800 -0.004 0.000 2.440 250 G HA2 -0.282 3.453 3.960 -0.375 0.000 0.218 250 G HA3 -0.282 3.453 3.960 -0.375 0.000 0.218 250 G C 1.721 176.635 174.900 0.022 0.000 1.154 250 G CA 1.625 46.725 45.100 -0.001 0.000 0.767 250 G HN 0.273 nan 8.290 nan 0.000 0.552 251 T N 1.549 116.120 114.554 0.029 0.000 2.737 251 T HA 0.077 4.202 4.350 -0.375 0.000 0.265 251 T C 2.842 177.590 174.700 0.080 0.000 1.038 251 T CA 1.440 63.566 62.100 0.043 0.000 1.144 251 T CB -0.394 68.498 68.868 0.039 0.000 0.866 251 T HN 0.370 nan 8.240 nan 0.000 0.434 252 A N 1.383 124.259 122.820 0.094 0.000 1.908 252 A HA -0.147 3.948 4.320 -0.375 0.000 0.218 252 A C 2.540 180.212 177.584 0.148 0.000 1.181 252 A CA 2.129 54.254 52.037 0.147 0.000 0.627 252 A CB -1.318 17.717 19.000 0.059 0.000 0.818 252 A HN 0.471 nan 8.150 nan 0.000 0.445 253 T N -0.046 114.597 114.554 0.148 0.000 2.720 253 T HA -0.149 3.976 4.350 -0.375 0.000 0.268 253 T C 1.925 176.737 174.700 0.187 0.000 1.037 253 T CA 1.767 64.019 62.100 0.253 0.000 1.144 253 T CB -0.196 68.740 68.868 0.113 0.000 0.864 253 T HN 0.549 nan 8.240 nan 0.000 0.444 254 K N 0.450 120.925 120.400 0.124 0.000 2.097 254 K HA -0.017 4.078 4.320 -0.375 0.000 0.205 254 K C 2.336 179.033 176.600 0.162 0.000 1.050 254 K CA 0.819 57.179 56.287 0.120 0.000 0.938 254 K CB -0.340 32.202 32.500 0.071 0.000 0.718 254 K HN 0.166 nan 8.250 nan 0.000 0.442 255 V N 1.868 121.871 119.914 0.149 0.000 2.295 255 V HA -0.256 3.639 4.120 -0.375 0.000 0.246 255 V C 2.189 178.409 176.094 0.211 0.000 1.049 255 V CA 1.641 64.044 62.300 0.173 0.000 1.024 255 V CB -0.391 31.518 31.823 0.142 0.000 0.648 255 V HN 0.259 nan 8.190 nan 0.000 0.447 256 I N 0.623 121.295 120.570 0.169 0.000 2.163 256 I HA -0.264 3.681 4.170 -0.375 0.000 0.243 256 I C 2.380 178.577 176.117 0.132 0.000 1.085 256 I CA 1.646 62.996 61.300 0.083 0.000 1.347 256 I CB -0.545 37.350 38.000 -0.175 0.000 1.044 256 I HN 0.368 nan 8.210 nan 0.000 0.408 257 N N 0.513 119.316 118.700 0.172 0.000 2.166 257 N HA -0.203 4.312 4.740 -0.375 0.000 0.186 257 N C 1.775 177.406 175.510 0.203 0.000 1.019 257 N CA 1.325 54.513 53.050 0.231 0.000 0.856 257 N CB -0.526 38.092 38.487 0.219 0.000 0.993 257 N HN 0.299 nan 8.380 nan 0.000 0.426 258 F N 1.641 121.642 119.950 0.085 0.000 2.113 258 F HA 0.026 4.326 4.527 -0.377 0.000 0.297 258 F C 2.173 178.006 175.800 0.055 0.000 1.103 258 F CA 0.959 58.997 58.000 0.063 0.000 1.248 258 F CB -0.205 38.825 39.000 0.051 0.000 0.999 258 F HN -0.099 nan 8.300 nan 0.000 0.475 259 I N 0.191 120.853 120.570 0.153 0.000 2.286 259 I HA -0.294 3.651 4.170 -0.375 0.000 0.248 259 I C 0.565 176.662 176.117 -0.033 0.000 1.115 259 I CA 0.764 62.098 61.300 0.057 0.000 1.392 259 I CB -0.800 37.255 38.000 0.091 0.000 1.065 259 I HN 0.113 nan 8.210 nan 0.000 0.418 260 N N 1.174 119.878 118.700 0.007 0.000 2.294 260 N HA -0.007 4.508 4.740 -0.375 0.000 0.263 260 N C 0.876 176.354 175.510 -0.053 0.000 1.281 260 N CA 1.331 54.386 53.050 0.008 0.000 0.846 260 N CB 0.385 38.920 38.487 0.079 0.000 1.061 260 N HN 0.412 nan 8.380 nan 0.000 0.478 261 G N 2.353 111.125 108.800 -0.046 0.000 2.162 261 G HA2 -0.310 3.425 3.960 -0.375 0.000 0.260 261 G HA3 -0.310 3.425 3.960 -0.375 0.000 0.260 261 G C 0.127 174.983 174.900 -0.073 0.000 0.976 261 G CA 0.203 45.269 45.100 -0.057 0.000 0.655 261 G HN 0.667 nan 8.290 nan 0.000 0.533 262 R N 0.130 120.579 120.500 -0.084 0.000 2.474 262 R HA 0.454 4.569 4.340 -0.375 0.000 0.295 262 R C -0.161 176.118 176.300 -0.035 0.000 0.980 262 R CA -0.875 55.176 56.100 -0.082 0.000 0.934 262 R CB 0.539 30.759 30.300 -0.134 0.000 1.101 262 R HN 0.185 nan 8.270 nan 0.000 0.469 263 N N 1.436 120.127 118.700 -0.015 0.000 2.467 263 N HA 0.056 4.571 4.740 -0.375 0.000 0.262 263 N C 1.284 176.821 175.510 0.045 0.000 1.234 263 N CA -0.174 52.881 53.050 0.007 0.000 0.952 263 N CB 0.551 39.047 38.487 0.014 0.000 1.158 263 N HN 0.467 nan 8.380 nan 0.000 0.463 264 L N 0.173 121.430 121.223 0.056 0.000 2.081 264 L HA -0.235 3.880 4.340 -0.375 0.000 0.212 264 L C 2.075 179.099 176.870 0.257 0.000 1.080 264 L CA 1.371 56.296 54.840 0.142 0.000 0.754 264 L CB -0.504 41.600 42.059 0.074 0.000 0.893 264 L HN 0.638 nan 8.230 nan 0.000 0.433 265 S N -1.787 114.006 115.700 0.156 0.000 2.481 265 S HA -0.116 4.129 4.470 -0.375 0.000 0.231 265 S C 1.235 175.888 174.600 0.088 0.000 0.996 265 S CA 0.855 59.124 58.200 0.116 0.000 0.942 265 S CB -0.221 63.021 63.200 0.071 0.000 0.768 265 S HN 0.412 nan 8.310 nan 0.000 0.520 266 D N 0.837 121.289 120.400 0.087 0.000 2.339 266 D HA 0.507 4.922 4.640 -0.375 0.000 0.217 266 D C 0.085 176.468 176.300 0.139 0.000 1.050 266 D CA 0.162 54.206 54.000 0.074 0.000 0.856 266 D CB 0.300 41.112 40.800 0.020 0.000 0.922 266 D HN 0.274 nan 8.370 nan 0.000 0.518 267 L N 0.000 121.333 121.223 0.184 0.000 2.949 267 L HA 0.000 4.115 4.340 -0.375 0.000 0.249 267 L CA 0.000 55.005 54.840 0.275 0.000 0.813 267 L CB 0.000 42.307 42.059 0.414 0.000 0.961 267 L HN 0.000 nan 8.230 nan 0.000 0.502